NIST 07021417223D 1 1.00000 -574.89939 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 22 0 0 0 0 0 0 0 0999 V2000 0.4329 28.9299 -0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 28.3840 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 26.8659 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 29.0621 1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 26.2625 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 26.5695 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 26.3649 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 24.7356 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 24.2215 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 22.8674 -0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 24.8924 0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 29.8852 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 26.5737 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 26.6933 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 25.4984 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 27.0908 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 26.8886 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 26.8786 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 26.5535 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 25.2907 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 24.3618 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 24.2479 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 22.6205 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 3 5 1 0 3 6 1 0 3 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 1 12 1 0 5 13 1 0 5 14 1 0 6 15 1 0 6 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 10 23 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. > 2014-07-02 > 681-57-2 > B3LYP/6-31G* > 2.0773 debye > -574.899394877 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.4605 1.1173 37.5026 0.7182 68.7712 0.1653 90.3528 0.2701 101.3495 0.9119 220.0148 0.9134 228.8451 0.0671 233.7746 1.0805 254.5452 0.4375 271.4702 0.6926 344.8221 0.2716 350.5369 2.6525 396.4094 0.1458 460.0651 18.7271 517.6235 20.5528 526.6122 10.6412 595.5040 45.8333 618.2949 106.1882 647.5678 9.9974 677.6419 93.2401 743.5819 10.0700 785.7951 32.3672 792.7834 10.4158 862.1070 19.3193 893.5345 3.3056 958.8751 0.5566 995.3372 1.4172 999.6860 11.0853 1058.5458 19.0977 1075.2029 11.2000 1146.9707 168.2152 1165.0385 241.0679 1180.6240 49.9586 1223.4255 41.2490 1248.3887 21.7104 1277.8508 10.8237 1308.2882 11.1740 1358.8463 7.3523 1364.2232 39.6186 1382.2014 18.4436 1431.1108 5.2593 1436.9808 54.6900 1453.3668 13.9288 1494.0596 9.2875 1512.9327 0.6049 1519.4767 4.8751 1523.1121 2.9011 1534.8901 9.2516 1541.7954 14.6285 1836.0402 259.4977 1848.3800 243.9333 3056.3944 17.8245 3059.9833 3.0004 3066.8145 6.3492 3068.6846 24.0154 3095.6490 4.8552 3119.2605 19.2369 3123.1163 15.9919 3133.5498 32.5801 3140.3757 20.9033 3142.2218 19.5590 3685.8504 51.2212 3686.2384 46.9325 > 2.03431 GHz 0.52494 GHz 0.48804 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$