NIST 08011401143D 1 1.00000 -1112.09136 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 27 0 0 0 0 0 0 0 0999 V2000 70.0850 29.8840 -1.2689 S 0 0 0 0 0 0 0 0 0 0 0 0 68.1457 29.1330 -1.2689 S 0 0 0 0 0 0 0 0 0 0 0 0 67.2966 30.1564 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 70.9341 28.8607 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7762 29.9228 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 72.4545 29.0943 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 65.3988 28.4853 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 65.0974 30.9390 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 72.8318 30.5318 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 73.1333 28.0781 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 67.7111 29.9039 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 67.5271 31.2042 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 70.5196 29.1131 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 70.7036 27.8129 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 65.4189 30.1106 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 72.8118 28.9065 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 64.3109 28.3530 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 65.8365 27.7476 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 65.7487 28.2529 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 64.0083 30.8167 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 65.3262 31.9702 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 65.4274 30.8020 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 73.9197 30.6641 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 72.3941 31.2695 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 72.4819 30.7642 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 74.2224 28.2004 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 72.9046 27.0468 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 72.8033 28.2150 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 3 5 1 0 4 6 1 0 5 7 1 0 5 8 1 0 6 9 1 0 6 10 1 0 3 11 1 0 3 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 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. > 2014-08-01 > 1518-72-5 > B3LYP/6-31G* > 2.2540 debye > -1112.09136340 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.7638 0.0231 24.6119 0.2009 37.2584 0.2328 101.8910 0.9117 107.8129 0.0816 128.3176 0.2680 154.0251 1.0863 185.4499 0.5350 218.9246 0.0115 218.9948 0.0620 249.5596 0.0451 250.3580 0.0453 264.2595 1.1349 329.9539 0.0000 332.4894 0.7561 394.9702 0.5378 410.1148 0.2806 421.3034 0.6416 423.8905 0.0606 519.5584 0.1283 738.6792 3.4801 741.4542 0.6217 819.6032 1.2216 821.9752 0.3857 883.3932 3.0566 888.8686 0.8692 943.5276 4.2532 943.6524 0.5524 962.5174 3.5923 964.0899 0.7662 976.7414 0.7612 976.8232 0.0176 1092.7466 2.1628 1094.8300 1.1859 1139.0285 5.3940 1139.4171 1.0860 1201.5358 21.6752 1203.2622 1.2553 1245.0511 10.0079 1248.7827 0.1663 1286.8639 18.7459 1287.0417 18.2950 1374.2525 1.5452 1375.3343 0.3848 1387.9958 8.5011 1390.6782 0.0705 1429.5985 11.1327 1429.8886 0.1295 1449.1024 4.8593 1449.1560 6.2558 1503.6095 0.3325 1504.6513 13.6010 1517.0741 0.0752 1517.5602 1.3182 1523.6994 0.0001 1524.0264 6.9436 1533.7626 2.0274 1533.9935 9.4897 1537.8893 15.8520 1538.0647 6.4615 3031.5453 7.5640 3031.5955 5.9784 3039.3066 41.1377 3039.3181 5.7609 3044.3897 22.1270 3044.4830 21.6351 3062.6903 7.1995 3065.0242 35.9582 3103.3887 1.5191 3103.4018 8.8321 3109.1006 32.3034 3109.2554 51.2761 3114.4181 72.9098 3114.5166 3.6256 3122.2121 67.5798 3122.5956 5.9784 3123.8885 22.4604 3124.6871 36.6065 > 1.90497 GHz 0.33735 GHz 0.33451 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$