NIST 07041403093D 1 1.00000 -610.49889 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 2.0814 2.7334 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 1.5015 1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 1.4079 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 2.3590 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 0.0568 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 2.0982 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4589 0.7692 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 2.9666 -1.2477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 -0.2089 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 -1.3799 0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 -0.7603 1.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 -2.6096 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 2.6006 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2365 2.9532 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 3.5604 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 3.3443 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 0.5967 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 -3.3902 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 -2.7247 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 -2.6700 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 5 11 2 0 6 8 2 0 9 10 1 0 10 12 1 0 3 4 2 0 4 6 1 0 6 7 1 0 7 9 2 0 9 5 1 0 3 5 1 0 1 13 1 0 1 14 1 0 1 15 1 0 4 16 1 0 7 17 1 0 12 18 1 0 12 19 1 0 12 20 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. > 2014-07-04 > 530-55-2 > B3LYP/6-31G* > 2.6675 debye > -610.498891243 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.6083 8.7469 66.8624 2.0084 119.5796 0.0276 158.6891 8.3890 173.7105 0.7342 195.8601 3.2738 204.8873 1.8779 255.8869 0.8021 263.6715 0.4525 341.1098 1.9108 365.8646 9.3655 389.2486 3.6796 418.2958 1.4309 446.0341 14.3470 474.9618 21.2059 529.1383 1.1269 571.1995 0.8138 700.4720 0.0127 711.6900 2.9824 770.9564 2.9457 803.5099 1.2511 852.0427 7.4404 890.7097 58.1939 918.8495 31.2311 958.6873 9.1765 1043.5317 4.8425 1118.3291 280.1620 1173.5420 1.5532 1184.2668 0.9899 1208.0253 6.5670 1215.0640 1.1157 1243.8696 312.6153 1298.3827 132.5137 1339.0067 90.8787 1357.5591 131.4227 1388.6999 57.2816 1497.3061 6.9249 1505.0145 5.3067 1517.4100 9.6388 1519.6258 7.9479 1521.9569 24.8806 1529.0716 14.7050 1651.7853 219.0121 1701.3501 74.6953 1728.8734 282.8104 1767.1250 196.4100 3041.8123 32.1599 3075.4074 47.1667 3107.1668 29.2068 3156.6482 29.9148 3175.4510 16.1773 3177.1798 14.7332 3231.2807 1.3120 3239.0496 3.5982 > 1.21583 GHz 0.81409 GHz 0.49312 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$