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example.sdf
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137 lines (126 loc) · 3.69 KB
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NIST 06251408593D 1 1.00000 -648.68664
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
21 21 0 0 0 0 0 0 0 0999 V2000
1.0389 0.1415 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7970 -1.0208 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 0.0698 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 1.3187 1.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1692 -2.2584 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9802 -1.1899 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 1.2948 1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2240 -2.3449 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 2.4219 1.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 1.0266 1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 2.2424 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6376 3.2229 0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5972 1.9139 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 -0.9338 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 -3.1552 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 -1.2469 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7177 -3.3077 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 1.8830 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 0.9092 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5066 1.9646 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0345 2.6540 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
2 5 2 0 0 0 0
2 14 1 0 0 0 0
3 7 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 3 1 0 0 0 0
6 16 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 6 2 0 0 0 0
8 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
M END
> <COPYRIGHT>
Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
> <DATE>
2014-06-25
> <CAS.NUMBER>
50-78-2
> <METHOD>
B3LYP/6-31G*
> <DIPOLE.MOMENT>
5.3558 debye
> <ELECTRONIC.ENERGY>
-648.686638736 hartree
> <IR.FREQUENCIES>
"Frequency (cm-1)" "Intensity (km/mol)"
50.3515 0.8280
60.8417 0.8162
90.9758 2.0932
104.6932 2.2703
148.7722 1.4242
160.9122 0.0561
209.9272 0.4250
267.7247 3.5320
338.4394 1.0178
368.3261 1.1358
428.1330 4.0609
458.2227 1.5092
463.6595 7.7708
544.4163 13.3296
555.6176 6.7471
561.9303 19.8585
618.1803 57.0497
641.8953 33.3513
646.0419 20.5184
715.5803 49.0863
745.6150 32.2150
782.1683 18.0400
802.5124 32.4793
808.1155 6.4674
897.0516 3.1397
928.9799 56.0508
968.6751 1.4210
996.9072 0.1700
1018.8060 74.9659
1068.8372 15.6271
1072.6572 8.4811
1094.0659 127.6861
1162.6531 39.3751
1194.3525 46.7645
1214.1145 419.2860
1219.0913 180.9517
1259.7763 109.9246
1302.0403 21.9520
1349.6361 1.3540
1393.7168 101.9024
1414.7026 54.6924
1491.1322 25.4292
1499.0849 10.9058
1514.7354 14.9867
1530.0996 64.6207
1629.9622 18.9129
1657.8207 43.1973
1816.8202 337.4792
1885.7105 386.3107
3078.9997 2.6790
3149.1175 2.6067
3184.5600 7.3718
3197.1291 2.5979
3211.5806 12.7222
3221.0802 6.6054
3235.4572 3.5205
3692.9793 78.8882
> <ROTATIONAL.CONSTANTS>
1.08740 GHz
0.74534 GHz
0.49323 GHz
> <SOFTWARE>
Gaussian 09, Revision D.01
> <CONTRIBUTOR>
Ethan Ho
$$$$