NIST 07091508243D 1 1.00000 -1220.10609 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 46 0 0 0 0 0 0 0 0999 V2000 -1.2077 -4.9719 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -5.5802 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 -6.9725 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 -7.7747 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 -7.1667 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -5.7803 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -3.5800 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 -1.1788 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 1.1045 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 -0.0851 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 0.0091 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 1.2468 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 2.4263 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 2.3456 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -0.6028 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 0.7986 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 1.7654 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 -1.1835 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 -0.2275 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 1.1695 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 2.0219 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 1.4952 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 0.1105 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -0.7462 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -2.3982 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 2.9901 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 -2.5811 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1423 -2.7804 -0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 -4.9624 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 -7.4322 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 -8.8576 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 -7.7731 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 -5.3106 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -3.2856 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 -0.9160 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 1.3229 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9934 3.4064 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 3.1824 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 3.0925 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 2.1632 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -0.3006 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8416 -1.8234 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 29 1 0 0 0 0 3 2 2 0 0 0 0 3 30 1 0 0 0 0 4 3 1 0 0 0 0 4 31 1 0 0 0 0 5 4 2 0 0 0 0 5 32 1 0 0 0 0 6 5 1 0 0 0 0 6 33 1 0 0 0 0 7 1 1 0 0 0 0 7 34 1 0 0 0 0 8 27 1 0 0 0 0 8 15 1 0 0 0 0 8 10 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 35 1 0 0 0 0 12 11 2 0 0 0 0 12 36 1 0 0 0 0 13 12 1 0 0 0 0 13 37 1 0 0 0 0 14 13 2 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 9 1 0 0 0 0 17 26 2 0 0 0 0 17 16 1 0 0 0 0 18 25 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 17 1 0 0 0 0 21 20 2 0 0 0 0 21 39 1 0 0 0 0 22 21 1 0 0 0 0 22 40 1 0 0 0 0 23 22 2 0 0 0 0 23 41 1 0 0 0 0 24 23 1 0 0 0 0 24 42 1 0 0 0 0 27 28 2 0 0 0 0 27 7 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 > 3135-54-4 > B3LYP/6-31G* > 3.6355 debye > -1220.10608648 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.9317 0.1088 26.8541 0.4294 46.5981 0.9224 57.9360 4.8584 63.3507 0.4448 84.8961 0.8805 119.2677 1.0714 130.7992 3.0546 136.4655 0.0097 166.1288 0.3572 191.6149 0.2957 202.2543 1.0494 218.3215 6.6941 254.1028 0.4105 297.8290 0.3866 304.7546 2.8396 322.9094 7.2325 332.7814 0.5422 369.1386 6.2133 380.7044 3.0198 410.0357 33.1335 419.1519 0.0438 428.7811 0.1616 434.5610 0.5719 447.9334 5.2787 466.8886 2.7760 489.6022 1.1210 515.1682 2.3553 524.6955 6.1592 563.2080 21.2342 572.7420 0.1346 618.7919 3.2337 623.9224 12.3138 632.6400 0.6465 659.0937 9.0803 679.5366 6.7524 690.3547 0.1599 705.3387 12.2243 725.0000 0.9012 726.0804 37.9730 739.6813 1.0960 769.2702 7.7067 773.3530 20.8766 774.8120 21.5567 779.9178 0.0189 785.8618 123.4372 796.5417 31.0565 810.6672 2.7370 816.5609 4.6420 854.4317 3.8006 872.2583 19.1268 890.2516 0.0859 896.5653 8.6073 915.4255 9.0470 915.7362 11.6239 922.3820 0.0183 964.7247 0.0121 975.8619 1.4530 993.1943 1.3408 994.1108 1.4012 997.2320 27.8521 1012.7529 0.3148 1013.5411 0.0447 1015.2017 1.2600 1047.7359 17.3195 1056.3321 39.5341 1060.3148 2.3236 1088.3598 47.0416 1113.6159 2.8840 1118.5621 17.5935 1149.8599 22.4966 1161.0410 6.8384 1190.5158 18.7300 1192.3441 5.2169 1193.8045 21.7722 1212.3464 1.1240 1234.2103 19.2704 1255.0185 251.5855 1262.4194 162.9718 1294.7026 51.3492 1304.5535 63.3191 1315.3486 52.1873 1344.6840 69.0198 1356.7575 107.9282 1372.6430 40.7318 1375.7243 2.8197 1394.6077 60.7867 1423.8783 123.6290 1449.5700 64.7178 1493.7295 2.8530 1495.0997 53.4839 1499.7927 89.8490 1508.6787 230.6635 1525.1701 47.3557 1533.9419 158.5653 1548.7895 48.2936 1580.6312 21.0352 1621.1006 187.3595 1628.0245 1.8697 1643.9156 138.0117 1662.0277 103.2462 1682.3368 206.5711 1683.4670 64.0271 1703.7208 109.6805 1710.2200 266.9705 1736.5575 127.3114 3179.2316 6.1895 3186.5312 6.5098 3195.2758 4.2009 3195.9867 28.9457 3208.8658 40.4573 3210.1708 21.9586 3213.0295 7.9087 3228.4686 4.0162 3230.7820 7.9837 3232.3196 9.2579 3278.2671 4.4581 3284.7399 17.3070 3285.9464 8.4323 3377.2106 467.8441 > 0.24700 GHz 0.12882 GHz 0.08466 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$