NIST 08031215103D 1 1.00000 -488.82003 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 9 8 0 0 0 0 0 0 0 0999 V2000 -0.0440 -0.0135 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 0.9005 -0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 -0.5389 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 0.1044 0.0001 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 0.7422 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -0.6324 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -0.6324 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -1.1463 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -1.1463 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 5 1 0 1 6 1 0 1 7 1 0 3 8 1 0 3 9 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-08-03 > 43034-68-0 > B3LYP/GENECP > 3.0042 debye > -488.820031801 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 36.4848 0.0165 148.7640 0.0548 177.4453 0.7644 208.9252 0.6182 544.2203 22.9366 702.2080 1.3463 741.0472 5.2501 816.8154 8.8977 988.9281 5.2079 996.9581 12.0089 1098.5887 0.0305 1212.6166 100.8137 1387.8236 3.9671 1482.0582 3.0105 1495.5285 9.4829 1511.6958 9.2390 3058.3448 26.4812 3118.0985 11.9956 3139.5500 14.0191 3154.5518 5.7665 3192.9098 1.5507 > 16.90244 GHz 0.95048 GHz 0.91039 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$