NIST 07271401093D 1 1.00000 -691.16251 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 -0.2321 -1.8257 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 -2.2796 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 -2.1435 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -3.0652 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 -1.9719 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -3.3937 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3171 -2.9310 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 -3.2792 -0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 2.3275 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 3.1112 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 0.9513 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 2.5078 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 1.1290 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 0.3349 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 -1.1655 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 -2.3355 1.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 -1.2025 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -1.7798 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 -3.4095 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -4.0014 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8596 -2.8945 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 2.7891 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 4.1839 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 0.3435 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 3.1083 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 0.6673 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 -1.4187 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -1.4749 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 16 2 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 3 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 11 1 0 0 0 0 15 27 1 0 0 0 0 15 28 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. > 2014-07-27 > 2491-32-9 > B3LYP/6-31G* > 4.1447 debye > -691.162513228 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.6027 1.1410 33.1878 0.2787 49.4219 0.8196 105.7507 2.3605 109.8071 0.4591 167.1980 0.6296 223.8192 2.0633 286.8679 1.0297 313.7803 1.1350 359.8950 2.1123 399.2468 100.9887 402.6868 27.2145 418.6708 0.3044 423.6453 6.3386 468.5348 7.5353 479.0721 1.2792 505.8308 4.6437 543.5995 9.8168 590.7728 43.3856 635.7128 2.1837 651.3645 0.8809 679.1030 1.6984 705.2388 2.0639 719.8214 31.1577 748.0301 23.6963 780.4818 5.4974 808.0335 26.9438 842.4157 14.7635 851.5168 12.2655 864.0717 0.5651 871.0367 12.7782 928.3669 0.4950 937.2163 0.3304 950.1565 17.7553 972.2823 0.1050 997.6039 0.5336 997.8668 0.0451 1017.1972 3.1927 1027.4543 3.2133 1052.9613 12.8796 1059.6429 6.0086 1113.1119 2.8439 1137.8541 7.4420 1181.8341 147.5052 1192.7573 0.1743 1207.3773 96.9087 1211.7647 123.5027 1216.1353 1.2075 1218.0534 2.9463 1307.4234 221.6321 1311.9088 2.5609 1320.4878 94.5181 1345.2364 29.3898 1361.7513 14.5605 1374.5498 21.0581 1393.5834 30.8249 1483.7405 4.2066 1500.7302 5.5108 1510.7510 13.3858 1545.4676 16.4616 1562.3408 19.9088 1637.0579 111.5332 1643.0491 2.3959 1662.8064 9.2152 1667.4455 178.6845 1755.4827 155.1630 3068.1166 14.3940 3112.6094 11.0315 3170.0884 12.7886 3172.1888 18.7471 3183.5903 0.5459 3192.8629 21.6358 3202.4565 22.6712 3210.5530 18.1936 3213.6340 3.8533 3223.6041 7.4143 3229.7100 4.5183 3746.3202 57.3057 > 0.98588 GHz 0.28878 GHz 0.25234 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$