NIST 07031502333D 1 1.00000 -663.67467 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 44 43 0 0 0 0 0 0 0 0999 V2000 72.7654 9.8347 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 74.1523 9.3154 1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 71.7169 9.1761 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 75.2350 10.0655 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 76.6602 9.6016 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 77.7417 10.3398 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 79.1680 9.8830 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 80.2491 10.6175 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 85.2289 11.2277 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 84.1811 10.4278 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 86.0581 10.7627 -1.8403 O 0 0 0 0 0 0 0 0 0 0 0 0 82.7531 10.8971 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 81.6748 10.1632 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 71.1471 6.1302 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 71.2914 7.5906 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 71.6401 7.7379 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 72.6219 10.8883 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 74.3728 9.4287 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 74.2214 8.2425 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 70.7902 9.7380 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 75.0397 9.9363 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 75.1488 11.1442 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 76.8477 9.7360 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 76.7436 8.5209 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 77.5573 10.1997 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 77.6546 11.4210 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 79.3536 10.0272 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 79.2546 8.8012 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 80.0665 10.4694 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 80.1610 11.6998 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 85.1870 12.3273 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 84.3221 9.3676 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 84.3543 10.5639 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 82.6711 11.9788 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 82.5720 10.7494 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 81.8615 10.3142 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 81.7645 9.0815 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 70.8974 6.0558 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 72.0777 5.5725 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 70.3550 5.6229 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 70.3573 8.1312 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 72.0684 8.0851 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 72.5787 7.2103 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 70.8642 7.2236 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 13 1 0 9 10 1 0 9 11 2 0 10 12 1 0 12 13 1 0 14 15 1 0 15 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 4 21 1 0 4 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 8 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 12 34 1 0 12 35 1 0 13 36 1 0 13 37 1 0 14 38 1 0 14 39 1 0 14 40 1 0 15 41 1 0 15 42 1 0 16 43 1 0 16 44 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. > 2015-07-03 > U130846 > B3LYP/6-31G* > 2.8101 debye > -663.674674327 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.3408 0.2967 26.9256 1.9316 30.6495 1.4523 33.1012 0.0944 51.2524 3.2721 60.5465 1.1047 76.0009 0.5688 81.2489 0.5083 87.9803 0.3553 108.0220 0.5090 123.2544 0.5796 127.5129 0.0181 158.7454 0.1368 163.0466 0.1027 171.4320 0.2757 180.9320 0.0514 210.8922 0.2356 250.0959 0.0026 264.6577 0.5295 292.9691 0.4317 353.8729 0.5348 371.2973 0.0200 383.0927 0.4196 463.4958 2.1678 480.6930 0.0204 530.1943 16.4498 543.8171 1.0268 587.7004 7.1760 734.1606 20.6148 738.9721 4.6170 740.8256 2.1154 751.3223 1.3230 758.7307 2.7083 777.3266 1.0488 815.3321 0.2148 856.2720 2.2944 891.3739 6.0345 905.2167 2.9640 916.1081 1.4307 950.0216 0.5591 972.8590 5.3419 989.9504 9.4089 1003.0574 1.1386 1014.5172 8.0092 1016.8956 1.2061 1029.0467 0.1365 1041.8645 1.7040 1051.6638 0.3859 1058.2030 0.9452 1061.1881 3.5125 1070.8531 0.1424 1072.2381 0.0544 1080.7070 11.7944 1115.0205 1.3087 1123.1002 1.3143 1128.6572 0.7891 1179.0077 16.2373 1193.0415 0.2792 1232.8574 2.4678 1240.9049 1.9790 1264.6834 1.7664 1271.2518 0.3672 1276.1396 0.9936 1298.8270 1.3247 1306.2748 4.3294 1310.7947 2.4421 1321.2658 4.8666 1332.5833 1.5857 1337.7979 1.6004 1340.7854 1.2537 1341.1373 0.1851 1346.1414 0.3631 1353.8428 0.2287 1355.6547 0.0606 1371.0240 0.5898 1396.5504 2.1593 1402.0338 1.0223 1415.9409 0.7836 1425.1202 0.0850 1426.1982 0.0384 1441.5734 1.3841 1443.3509 5.8664 1457.9472 12.2008 1493.8420 2.8016 1506.8894 0.1564 1513.0436 0.0637 1513.8156 0.0286 1516.5139 0.1397 1517.7346 0.9629 1521.7467 0.3352 1524.3815 0.5667 1530.4284 3.9202 1530.6617 3.5512 1538.1626 0.6315 1540.0319 2.9557 1544.2563 5.3980 1743.9430 0.5442 1836.3925 202.6969 2879.0793 124.5080 3007.5002 13.3997 3009.0940 23.8844 3011.6242 6.9413 3012.4383 1.6677 3015.2392 2.4561 3017.9905 0.8917 3019.9453 7.5837 3023.2374 2.0862 3027.9627 43.7467 3031.6689 119.9833 3033.2496 15.7589 3033.5482 49.5806 3036.6061 0.8586 3041.6226 36.7393 3043.7780 13.8790 3053.0455 0.0663 3060.9507 2.3557 3063.5468 14.1167 3071.4527 13.1236 3078.8682 30.8602 3081.0807 150.0810 3092.2270 51.0076 3107.4324 66.1704 3111.5169 31.6265 3111.9537 40.7151 3120.8128 18.4866 3144.7550 62.7844 > 1.29560 GHz 0.07991 GHz 0.07674 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$