NIST 07091500273D 1 1.00000 -744.28201 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 2.0498 0.9178 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 1.7610 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 2.9766 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 1.2616 1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 -0.3047 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 4.0075 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 3.9446 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 5.0096 -2.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 6.1672 -1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 6.2504 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 5.1956 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 7.2449 -2.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 7.2170 -3.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 2.8049 -2.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 1.9010 -3.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 -0.7872 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 1.3868 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 3.2405 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 4.9083 -3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 7.1527 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 5.2788 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 8.1732 -3.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 6.4004 -3.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 7.1174 -4.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -1.7763 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 -0.1482 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -0.8821 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 3 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 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. > 2015-07-09 > 65300-93-8 > B3LYP/6-31G* > 6.3199 debye > -744.282008070 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.7090 6.1237 44.6358 0.4388 74.0095 2.0262 82.7106 0.2499 103.0669 9.1297 133.5180 0.1564 142.7062 6.3171 146.0169 1.2422 196.8941 0.6230 198.9086 5.1681 218.6818 0.3704 235.8223 0.4491 253.1587 0.8932 289.8736 0.9157 372.1387 0.0678 376.7152 0.2861 405.4502 2.4954 466.0181 0.0919 500.9237 5.1341 507.7034 9.2244 531.3159 15.6247 547.1440 34.7843 613.8453 2.4940 627.8533 1.3808 638.3699 0.0127 689.5415 1.8364 719.1387 0.7751 752.3100 3.9695 818.8595 2.4130 850.0722 38.7335 878.3685 20.3001 895.8513 5.1284 929.7252 2.1526 964.4005 5.9496 974.4041 0.5433 1041.7599 21.9062 1071.3822 46.5227 1102.5413 98.3541 1131.7553 108.3910 1167.2167 262.6528 1173.8079 0.7038 1182.8572 0.8151 1202.9711 17.4516 1221.9512 1.5422 1236.5896 22.0469 1246.9347 255.6327 1284.7975 203.9416 1325.8147 55.7679 1353.8893 31.7932 1384.6572 335.3133 1396.5482 18.6021 1448.8458 64.7363 1501.3939 12.5924 1503.7788 7.9060 1522.2651 7.4671 1527.8886 50.1591 1530.9637 56.1717 1531.7823 6.4201 1551.7765 65.0716 1603.8690 28.4017 1654.3805 328.4261 1688.4177 101.1653 1808.8506 240.5972 2336.7320 21.0952 3036.8086 50.4550 3051.6938 27.1484 3101.0442 33.3523 3122.3398 29.3823 3164.4030 32.5436 3171.8819 20.3810 3174.3529 0.8127 3202.9849 5.3817 3225.6239 4.1350 3242.8870 3.2669 3280.3889 0.4071 > 1.26115 GHz 0.23611 GHz 0.19939 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$