NIST 07091508243D 1 1.00000 -688.53173 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 32 0 0 0 0 0 0 0 0999 V2000 1.9617 0.6844 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 -0.4304 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -0.1992 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -1.5767 -0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 -1.2266 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 1.0074 0.2732 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -2.6130 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -0.6461 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 -2.6339 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 0.7614 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9174 -1.1485 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 1.6628 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -0.2733 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 1.1248 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9271 1.8659 0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 3.2716 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 0.3198 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 1.5395 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 1.0505 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 1.9207 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -3.5835 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 -2.4633 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -3.2878 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 -3.0699 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0946 -2.2161 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 2.7284 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0086 -0.6278 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8333 3.6578 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3074 3.5518 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 3.7124 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 5 2 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 9 1 0 0 0 0 5 8 1 0 0 0 0 6 3 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 4 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 10 1 0 0 0 0 9 7 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 10 2 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 12 1 0 0 0 0 15 16 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 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 > 304-21-2 > B3LYP/6-31G* > 3.2638 debye > -688.531731949 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 57.8304 0.4238 83.0913 1.7236 110.0094 1.6866 137.3619 0.4255 156.9587 0.8245 174.8326 0.7628 214.9992 0.6062 235.2556 0.9128 257.9694 0.8823 270.3720 3.0226 285.2199 0.5248 300.2833 3.2287 331.0686 64.7566 402.4189 12.6478 416.4387 21.6157 444.2892 5.3500 462.7054 4.4042 494.2007 4.9252 534.0366 18.2941 553.3392 2.8383 563.9878 8.1965 631.0229 3.4304 639.8407 0.6645 661.7292 0.5107 701.2630 10.0957 720.3085 4.8795 758.0586 1.1379 784.4705 0.7169 818.5609 14.0688 826.4462 39.3221 858.8785 8.2795 911.9684 2.8184 921.8544 10.0873 947.2648 0.0537 968.0495 15.3358 992.9299 12.3514 1055.3609 3.6106 1073.4751 32.8760 1079.2764 1.7892 1097.8665 9.4247 1100.2294 0.0391 1160.4208 31.5312 1185.2980 0.7945 1200.2959 49.8395 1210.1631 13.4109 1227.3170 30.8951 1251.4367 55.3329 1263.5453 4.6762 1285.4062 8.6541 1293.3422 425.3670 1350.7641 17.0143 1361.7671 82.0957 1380.4096 0.9055 1398.8203 14.9394 1408.7016 44.2633 1425.7777 16.3819 1482.4276 7.1951 1495.0765 10.2049 1502.7387 3.9199 1505.0295 4.2747 1508.8332 13.2719 1513.0289 9.2847 1516.0448 2.3894 1518.9685 5.4787 1535.7462 41.0225 1556.8655 23.6378 1598.0322 162.4444 1621.7937 39.4936 1681.2623 73.1141 1692.8198 104.7925 2999.9351 30.9345 3010.1320 54.1850 3019.9108 59.7368 3033.1268 20.1969 3072.3722 29.3548 3076.7460 47.1070 3085.4886 20.9520 3090.3230 59.3092 3155.8333 30.6310 3161.9231 9.4781 3193.6439 8.7953 3219.4025 11.4818 3222.7969 10.9555 3665.1261 46.7109 > 1.36003 GHz 0.29148 GHz 0.24281 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$