NIST 08041410283D 1 1.00000 -764.25028 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 32 0 0 0 0 0 0 0 0999 V2000 -0.8219 60.4345 0.8377 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 60.8434 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 60.4552 1.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 61.7069 -0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 62.2434 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 63.7781 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 64.3681 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 64.2783 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 64.2540 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 63.9154 -2.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 64.4193 -3.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 63.9138 2.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 63.3243 3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 62.9355 4.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 63.2052 2.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 61.0427 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2236 60.0394 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 61.9224 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 61.8117 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 64.0908 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 65.4611 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 65.3598 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 63.7925 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9742 64.0787 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 63.8346 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 65.3463 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 64.3549 -2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 62.8296 -2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 64.1718 -4.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 63.9708 -4.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 65.5084 -3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 62.2457 4.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 62.7914 4.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 7 12 1 0 9 10 1 0 10 11 1 0 12 13 1 0 13 14 1 0 13 15 2 0 1 16 1 0 1 17 1 0 5 18 1 0 5 19 1 0 7 20 1 0 7 21 1 0 8 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 9 26 1 0 10 27 1 0 10 28 1 0 11 29 1 0 11 30 1 0 11 31 1 0 14 32 1 0 14 33 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. > 2014-08-04 > 57-53-4 > B3LYP/6-31G* > 1.2845 debye > -764.250278214 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.5412 0.4844 54.0977 2.2006 54.2927 14.0860 57.2495 1.6320 72.7777 8.3176 82.1938 7.7769 93.1815 0.2035 128.7142 1.4039 163.0216 1.3292 200.1870 2.9348 240.7540 1.5431 247.8319 0.7691 257.1911 6.5575 265.3771 6.7322 300.4690 5.1615 310.4043 1.4684 319.2366 6.1969 365.9723 12.0131 378.6622 7.1152 450.2489 2.9777 454.9115 15.0384 473.9301 12.3361 521.0924 57.9263 533.6844 515.0733 548.3784 87.5165 558.6522 5.0888 595.4576 1.1767 664.6918 8.9414 666.8032 18.0352 750.7174 3.3685 768.3470 132.5967 782.6400 3.3299 798.8673 0.4073 874.4802 1.2432 880.5242 11.5922 890.4663 7.6277 916.7134 25.7288 946.2269 4.7084 951.9490 12.8426 982.1716 5.1081 1022.7424 0.7367 1056.0465 2.1349 1083.4769 69.5031 1093.9138 80.8969 1118.8468 16.6576 1125.1584 116.3816 1144.3142 12.1451 1147.8151 139.7978 1213.1725 0.0924 1229.4978 1.4134 1262.4746 3.5653 1293.1042 7.6144 1311.5736 19.4330 1329.1755 5.0300 1348.3678 23.5586 1354.3975 26.1337 1374.2405 336.5063 1383.7698 300.1268 1419.6020 14.5479 1424.5405 31.3016 1432.4093 75.1753 1440.2641 2.3575 1451.2055 43.6296 1510.5723 0.1667 1522.5561 0.9553 1525.4834 0.8137 1529.9033 8.0313 1533.7441 4.6876 1537.5234 2.4683 1539.4024 0.3549 1546.1343 27.9077 1651.6715 56.4101 1653.8350 184.3645 1830.7337 58.5568 1840.3570 551.0842 3017.8743 15.5927 3041.8347 7.6203 3043.6625 46.9414 3051.0396 16.3781 3061.3007 2.0056 3068.5175 38.6530 3079.9035 47.1749 3085.1823 22.9481 3110.4961 67.7692 3113.8915 27.2104 3115.6521 41.0549 3129.3031 24.2666 3156.0576 7.0671 3157.6970 9.2829 3587.0477 44.6623 3587.5170 26.3984 3701.4518 10.6291 3701.8481 61.9403 > 0.83927 GHz 0.39266 GHz 0.31883 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$