NIST 06231402083D 1 1.00000 -395.70445 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 0.8286 2.0061 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3534 0.7733 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 2.2266 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 3.6154 -1.4162 I 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -0.2786 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -0.0682 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -1.5947 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 1.1780 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 -2.7540 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -1.7259 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 0.5875 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 3.1951 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 -0.8710 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 1.3399 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 -3.0119 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 -3.6176 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 -2.5017 1.3828 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 11 1 0 0 0 0 3 12 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 3 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 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. > 2014-06-23 > 14452-30-3 > B3LYP/GENECP > 3.9290 debye > -395.704452426 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 51.2807 3.1565 118.0897 1.1447 138.3464 0.0232 157.0837 0.3373 174.3507 0.0445 233.3130 4.0238 270.2303 1.1153 376.7978 2.0319 422.3837 0.2594 473.0625 6.1442 476.9543 2.1612 593.7510 30.7971 617.1977 0.2628 657.9227 35.8452 700.3871 19.1195 766.3861 23.7947 799.7930 25.4713 925.7775 0.3295 946.7858 8.4279 971.6990 12.3307 987.9042 0.0716 1011.5337 16.2565 1057.1875 1.2430 1080.3401 20.8461 1105.2594 0.3568 1134.7468 1.3621 1208.9645 8.4274 1275.0016 289.7001 1320.3412 2.8557 1353.4334 2.7598 1409.8532 30.8035 1461.1688 55.8823 1497.9557 8.6401 1506.6559 10.2483 1512.5971 9.6309 1615.7923 39.0922 1642.9405 5.1759 1782.9640 146.8018 3054.3417 2.4952 3113.9757 8.7825 3172.0247 10.3746 3197.3796 5.7135 3218.1339 7.7985 3226.9147 7.5424 3242.3358 2.9725 > 1.94650 GHz 0.35683 GHz 0.30212 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$