NIST 07081502083D 1 1.00000 -697.93290 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 40 0 0 0 0 0 0 0 0999 V2000 1.3232 -1.4873 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 -0.9639 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 0.6400 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 1.3322 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 1.5481 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 1.6282 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 1.5101 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 0.9867 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -0.6173 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -1.3094 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -1.5252 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 -1.6054 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -1.6140 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 -1.5161 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 1.6368 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 1.5389 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -1.5230 2.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 1.5458 -2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 -1.3985 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -1.2617 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 1.0034 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 0.8684 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 1.6462 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 1.4212 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 1.2848 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 -0.8458 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -0.9805 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -1.6234 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -1.6419 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -1.4578 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 1.6647 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 1.4806 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 -2.2185 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 -0.5308 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -1.8169 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 2.2413 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 1.8397 -3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 0.5537 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 23 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 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. > 2015-07-08 > 23927-47-1 > B3LYP/6-31G* > 0.0001 debye > -697.932901440 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 46.8546 0.0081 72.2395 0.0000 121.4318 0.1514 144.5447 0.0000 145.9254 0.0212 150.5771 0.9507 197.4066 0.0000 215.5512 0.8915 236.4065 0.0000 257.4212 0.2417 271.0045 0.0000 293.4815 0.0000 311.4412 0.6868 332.8944 1.8967 387.7824 0.9721 407.8081 2.4790 423.5917 0.0000 456.6048 0.0000 479.9673 5.3930 490.7586 0.0000 524.7509 6.5612 535.6659 0.0000 563.8870 0.8765 566.9262 0.0000 616.0472 0.0000 678.5922 10.7551 687.6546 1.1407 732.5303 20.3064 733.0200 0.0032 740.1536 0.0000 756.8354 4.7655 796.0735 14.3140 799.7042 0.0000 812.8611 0.0000 838.0621 0.0000 863.1068 0.0004 863.7555 13.8418 881.2889 6.4753 903.9006 0.0007 908.0615 22.6254 941.4399 0.0000 948.6233 7.9181 958.9129 0.0009 966.8894 0.6184 996.9517 0.0001 1001.0670 4.0391 1032.6175 0.0085 1033.7759 2.8351 1069.2869 5.0215 1069.5083 0.4995 1126.3304 0.3071 1137.3473 0.0000 1172.9248 3.3967 1183.3864 0.0000 1198.9341 1.8270 1201.0431 0.0002 1222.9110 0.2826 1223.0233 0.0010 1239.9888 0.0000 1249.0448 1.4068 1267.1406 0.8557 1270.8498 0.0000 1300.1998 4.5465 1302.3814 0.0023 1328.5966 0.0001 1329.5722 0.7766 1343.1387 0.0000 1347.2617 0.5190 1366.6928 0.0014 1368.7924 3.7643 1439.3009 0.0035 1440.5037 3.3063 1455.4545 0.0014 1459.2983 8.9388 1507.8238 0.0007 1508.4296 2.5956 1515.5981 0.2529 1515.7712 8.9708 1520.3057 9.5948 1520.3781 0.1015 1532.6334 3.7105 1532.6985 0.3381 1546.4136 15.2942 1546.7009 0.1455 1615.2772 2.0614 1619.0319 0.0002 1656.2360 14.1800 1658.4751 0.0090 3039.7492 24.0685 3040.2527 26.9173 3050.4840 32.1001 3050.5706 16.8865 3064.7588 155.2308 3065.7960 5.9824 3086.9940 5.9892 3087.0738 0.1996 3090.6936 29.7663 3091.0721 17.6092 3110.4359 10.1815 3110.7245 58.8568 3121.9623 12.9536 3122.4431 13.6220 3158.7298 2.2485 3159.3928 32.8695 3163.6668 30.1082 3164.1099 0.2445 3182.3795 31.2825 3182.8352 20.6985 > 0.64762 GHz 0.48182 GHz 0.40894 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$