NIST 07191209333D 1 1.00000 -947.64524 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 52 53 0 0 0 0 0 0 0 0999 V2000 7.3824 2.8277 -2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4442 2.9305 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0589 4.4248 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4434 1.9999 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9001 2.6290 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7674 1.4680 -3.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 4.8373 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3563 4.7355 0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 1.8305 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 1.3613 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2943 1.3284 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9019 3.6121 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 1.0277 -4.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1705 1.5078 -3.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 6.3360 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 1.0782 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4445 0.6011 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6242 1.0210 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2314 3.3112 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5808 1.7972 -5.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7113 -0.4024 -4.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 0.4616 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6029 2.0122 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0320 3.6197 -2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 3.0707 -2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7224 5.0778 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7867 0.7079 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 4.5837 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 4.2553 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 4.2639 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 2.2622 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 1.4285 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5521 0.5391 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6548 4.6358 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4341 0.5451 -4.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9241 1.7381 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2360 2.2770 -4.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 6.5987 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 6.6238 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 6.9394 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6535 0.9671 2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 0.1149 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8897 0.0017 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9777 4.1008 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 1.5392 -5.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5562 2.8691 -5.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4037 1.6159 -5.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8065 -0.6783 -4.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7118 -0.9585 -3.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5805 -0.7375 -4.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 -0.1286 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6382 1.7782 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 7 1 0 3 8 1 0 6 13 1 0 6 14 1 0 7 15 1 0 13 20 1 0 13 21 1 0 4 9 1 0 9 16 2 0 16 22 1 0 22 17 2 0 17 10 1 0 4 10 2 0 5 11 1 0 11 18 2 0 18 23 1 0 23 19 2 0 19 12 1 0 5 12 2 0 1 24 1 0 1 25 1 0 3 26 1 0 6 27 1 0 7 28 1 0 7 29 1 0 8 30 1 0 9 31 1 0 10 32 1 0 11 33 1 0 12 34 1 0 14 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 17 42 1 0 18 43 1 0 19 44 1 0 20 45 1 0 20 46 1 0 20 47 1 0 21 48 1 0 21 49 1 0 21 50 1 0 22 51 1 0 23 52 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. > 2012-07-19 > 17199-54-1 > B3LYP/6-31G* > 1.5804 debye > -947.645238703 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.1358 0.2008 44.5962 0.4241 50.1095 0.0338 60.3482 0.4558 65.1447 0.1772 71.7310 0.0769 78.4151 0.4365 91.6993 0.8690 105.6970 0.2245 113.0728 0.5099 162.3972 0.6343 194.8812 0.2122 209.6005 1.0504 229.9284 0.6692 234.0270 0.1189 247.4599 0.3238 252.7705 0.2774 255.3014 1.5203 272.1642 0.8118 277.5374 0.8682 287.0109 0.9089 290.8453 2.5801 296.2292 2.0586 308.5929 0.0735 352.1885 3.5815 373.3662 16.0785 386.4653 116.9089 419.9026 4.6367 439.9275 24.1241 447.1516 8.3322 457.9328 0.1083 487.1487 22.8336 498.1942 1.7847 523.9923 7.7588 542.9703 2.0383 602.3155 12.1297 629.5593 4.1344 635.7548 1.4929 637.1703 1.4931 677.0661 10.8964 714.7450 9.4166 718.1334 23.3370 737.0602 33.4840 776.5617 21.8957 781.0156 9.9648 786.3680 2.8877 798.0899 2.1607 827.5651 0.2945 859.0297 0.3731 879.8238 2.1461 894.1459 20.1093 900.2749 6.0578 927.9862 1.2678 947.9705 0.9187 964.6172 2.2164 972.1495 0.7550 989.5943 16.5398 993.1067 2.4974 993.8525 4.3986 999.5948 21.7475 1002.5214 4.2495 1015.0568 2.3157 1018.1671 0.9103 1021.1780 1.9428 1042.8135 1.4174 1060.4288 28.6770 1068.9977 1.1035 1074.9969 24.5940 1077.0055 13.0510 1080.9381 1.8831 1109.8377 6.2240 1117.6626 31.5259 1125.8734 6.1400 1127.3985 2.2845 1130.9203 15.9002 1139.5414 26.0844 1153.6790 49.4526 1193.0278 5.3362 1194.1412 0.1901 1195.7390 2.9259 1200.0650 8.3351 1207.1357 7.7920 1228.0900 2.6528 1233.4042 2.7650 1237.0208 8.0666 1272.2951 12.3180 1290.1726 4.0006 1312.8221 17.4754 1326.5513 1.2200 1341.5210 1.0375 1348.6813 1.2501 1352.4345 9.7642 1361.1738 6.4162 1375.3597 1.1515 1384.6432 0.2784 1390.3760 5.0580 1411.3457 2.0686 1422.5935 4.9843 1433.1888 5.1497 1435.4372 9.0824 1447.9248 24.6718 1466.6343 0.0053 1488.5689 6.2515 1493.5508 5.5970 1496.5518 0.8289 1508.3051 10.9929 1511.7230 1.2206 1518.9155 4.5705 1520.8898 5.7964 1526.0859 6.2365 1527.4854 0.8632 1532.6529 9.6502 1540.1588 4.6095 1541.9496 2.5552 1546.6964 11.1249 1549.1260 4.7885 1549.7247 12.7189 1634.5015 1.1907 1638.7704 0.4854 1659.4162 9.1991 1662.0373 2.8895 2948.4201 55.9160 2961.1043 124.4970 3046.8085 15.5621 3048.6308 35.5378 3050.1973 2.7442 3053.9324 26.4292 3068.3633 26.2748 3070.3705 27.6333 3072.8505 39.0176 3075.3879 22.5984 3091.1665 23.3679 3110.9257 56.9542 3114.1639 9.9876 3116.5282 47.5198 3120.7238 31.9517 3123.6963 23.9711 3136.8458 29.7812 3140.5536 19.2465 3178.7626 1.2379 3178.8873 0.5297 3187.2666 19.1619 3188.0669 14.1091 3201.2381 29.0972 3202.8367 39.8909 3207.9748 7.0755 3210.8873 21.9452 3214.3132 13.9197 3221.7606 11.5435 3715.5502 17.7894 > 0.24944 GHz 0.24557 GHz 0.19651 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$