NIST 07071515513D 1 1.00000 -622.19698 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 37 0 0 0 0 0 0 0 0999 V2000 190.3006 30.3565 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 189.0347 29.5208 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 187.7496 30.3587 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 186.4769 29.5278 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 185.1920 30.3658 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 183.9198 29.5302 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 182.6391 30.3751 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 181.3842 29.5296 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 180.2653 30.4305 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 178.9552 30.0829 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 178.1363 30.9633 -0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 178.5112 28.6544 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 178.9736 27.5414 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 178.7910 28.3195 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 191.1997 29.7298 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 190.4176 31.1104 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 190.2671 30.8862 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 188.9638 28.7546 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 189.1140 28.9745 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 187.8184 31.1231 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 187.6730 30.9093 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 186.4098 28.7642 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 186.5538 28.9767 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 185.2529 31.1236 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 185.1177 30.9226 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 183.8608 28.7731 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 183.9936 28.9727 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 182.6768 31.1196 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 182.5526 30.9342 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 181.2920 28.8069 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 181.4259 28.9767 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 177.4250 28.7351 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 178.3724 26.6429 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 178.8311 27.8285 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 180.0214 27.2623 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 178.2865 27.3833 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 178.4080 29.1064 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 179.8571 28.1886 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 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. > 2015-07-07 > 109-15-9 > B3LYP/6-31G* > 4.3998 debye > -622.196981630 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.6980 0.1490 35.0126 0.8386 38.1729 0.7704 53.2553 0.1624 66.3028 0.3450 86.8988 0.5917 99.5297 0.2384 107.6087 0.1018 142.2018 1.3504 156.9675 0.0624 165.4220 1.1974 177.2919 1.7808 204.0546 1.5577 213.9177 0.4381 230.9136 0.1736 244.7339 0.0007 255.9255 0.5729 283.1190 0.0344 325.9320 1.2682 344.7654 1.0403 385.9675 2.5023 456.5842 0.2496 489.8697 2.1259 545.5651 8.1815 628.4655 10.4819 738.5576 4.9121 743.2529 1.8510 744.7870 3.5030 745.8536 0.6694 770.6565 1.0589 818.1301 0.1850 887.4904 0.4046 904.6002 2.6006 911.4035 2.7148 949.0316 1.3393 968.4593 0.6537 983.5647 0.0180 1003.6856 1.4352 1024.1331 5.6191 1042.8091 19.7137 1046.5680 17.6985 1058.2679 16.8237 1071.0184 2.6964 1074.3926 0.4748 1098.8711 7.5838 1116.0545 196.2323 1133.2012 6.6067 1152.3410 2.9224 1196.5687 22.6532 1204.5536 16.9849 1232.5455 0.6850 1253.7465 1.7525 1272.7514 14.9973 1290.6662 336.3962 1303.8417 2.7876 1314.9186 3.6254 1336.8120 0.1885 1341.6596 0.6845 1349.4587 0.0800 1353.7117 0.6452 1354.2769 0.9229 1366.6022 9.8542 1378.2551 2.8387 1397.3406 1.0138 1422.9250 1.8418 1427.0357 0.1677 1430.0229 3.4293 1439.6848 8.6535 1441.7290 0.6087 1455.0042 13.1858 1513.7269 0.1484 1514.0701 0.0537 1518.0517 0.5287 1519.1345 0.3805 1521.0531 1.6247 1523.7877 1.6549 1529.1387 5.6140 1530.6429 0.4475 1537.3033 2.3917 1538.5814 5.6825 1541.7449 12.8334 1544.2672 7.2366 1552.9406 1.2614 1823.9721 312.4655 3011.0799 1.2604 3014.0966 4.1090 3014.8422 0.4923 3023.8259 5.0773 3029.3783 117.0729 3033.0860 1.2495 3037.5173 1.9366 3041.6496 42.3029 3046.1821 1.6347 3047.8185 1.0790 3054.6016 39.0507 3055.4195 13.4861 3059.7957 52.2692 3061.9752 0.0830 3074.6483 100.2790 3083.8656 1.1254 3088.8348 20.4133 3105.9637 66.8269 3111.3418 44.2437 3113.7217 37.1356 3117.1510 58.3182 3123.2555 25.9873 3133.1706 17.7975 3144.7020 48.4374 > 1.96797 GHz 0.14447 GHz 0.14009 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$