NIST 07011513583D 1 1.00000 -314.47391 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 3.4874 1.8508 2.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 1.1583 2.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.2206 2.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 1.7898 2.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 1.3286 4.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 1.8527 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 1.6716 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 0.9783 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 2.9111 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 1.8437 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 1.1815 4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6885 0.0982 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 0.1514 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7929 1.3200 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 2.8531 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 2.3800 4.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 0.8188 4.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 0.8827 4.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 1.3876 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 2.9256 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 1.7437 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8870 2.1949 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1914 0.4423 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 0.9204 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 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. > 2015-07-01 > 5026-76-6 > B3LYP/6-31G* > 0.3240 debye > -314.473914550 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.1826 0.0112 55.2911 0.0858 103.8695 0.0284 129.9506 0.0092 187.3284 0.1102 237.4101 0.0201 250.3909 0.0709 261.9498 0.0251 344.7405 0.6154 389.7335 1.4224 409.3831 0.2240 444.0329 0.4726 476.4241 0.3531 671.5780 7.6045 754.4489 4.1312 832.3108 0.2010 864.4161 1.7803 882.5414 0.0489 938.2988 1.4748 939.6794 37.0241 963.3054 3.9966 974.0288 0.1831 993.2200 0.3487 1017.2649 0.2886 1041.2687 13.1464 1072.0149 0.4836 1109.0555 0.9636 1145.3747 0.6793 1182.2004 1.4335 1204.7035 5.2829 1242.6829 3.1123 1283.4880 1.3026 1319.9804 3.9378 1330.3753 0.9705 1346.9387 0.7950 1375.5770 1.7433 1377.7416 2.6798 1390.8448 3.1559 1419.9574 5.5711 1430.3961 5.7096 1449.2985 2.8440 1476.1053 1.6305 1509.5042 1.2293 1513.6648 5.6498 1521.2835 0.8512 1524.7252 1.0298 1530.3424 1.5999 1535.8494 1.9930 1543.0115 11.4563 1730.5478 6.5085 3003.0785 5.3344 3012.0823 9.3986 3014.1060 39.2722 3033.4695 23.4011 3035.1833 46.0847 3041.1999 28.4156 3052.6929 4.6807 3069.9138 32.1599 3080.5091 67.6539 3097.0354 7.9332 3103.3878 74.0004 3108.2226 53.7501 3118.6757 40.3817 3146.2987 27.7261 3155.5966 5.2330 3231.8059 22.7921 > 4.46845 GHz 0.77267 GHz 0.69910 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$