NIST 07071515393D 1 1.00000 -771.45816 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 0.0493 18.4263 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 18.8866 -0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 20.1237 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 20.5070 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 20.8101 0.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 21.8949 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 22.2748 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 23.6654 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 24.0530 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0778 29.2922 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7566 28.8319 0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4456 27.5948 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0345 27.2115 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2130 26.9082 -0.6815 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6244 25.8236 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1981 25.4437 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 17.4282 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 18.3868 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 19.0898 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 19.7324 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 20.4411 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 22.6378 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 21.9277 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 21.5242 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 22.2366 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 24.4153 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2669 23.7031 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 23.3032 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8602 24.0154 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1551 30.2903 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8338 28.6287 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2171 29.3316 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9671 27.2774 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3545 27.9861 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 25.7907 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3359 25.0807 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4912 26.1942 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1133 25.4819 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 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 > 106-79-6 > B3LYP/6-31G* > 0.0016 debye > -771.458161475 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.1209 2.0160 16.7735 1.2211 24.9852 0.0034 29.9799 0.5793 50.5018 0.0000 61.8026 0.1007 77.3952 0.0000 100.4919 0.5902 114.1264 0.0000 130.6258 0.1188 131.3886 0.3811 148.1026 2.4458 149.4469 0.0000 152.8540 0.0000 160.0997 1.0664 180.8246 12.1946 183.0158 0.0009 230.7430 0.0000 296.2323 32.3041 312.4826 0.4966 335.5377 0.0000 389.9501 16.4002 460.8609 0.0000 475.5615 0.0000 528.7695 2.2027 581.9580 1.2862 582.1021 5.5697 702.7747 11.7909 708.2390 0.0002 737.1807 7.7725 739.4254 0.0086 760.6153 4.6496 807.9555 0.0000 872.3734 5.2671 900.0271 18.2584 904.1601 0.0026 949.2493 0.0000 992.5607 0.0004 1011.0984 20.1396 1023.6519 3.2050 1031.8326 1.6047 1036.9307 0.0002 1069.7758 0.0001 1070.7141 26.1467 1082.0996 0.0012 1090.8799 4.8159 1125.7952 0.0000 1143.2203 0.0000 1154.6635 1.8634 1185.0963 0.9451 1185.2040 0.9869 1204.2040 475.2123 1208.8576 0.0224 1221.6788 127.5588 1225.2173 0.0180 1242.0329 0.0003 1258.7970 203.8268 1281.5257 0.4890 1300.0185 0.0000 1318.1264 0.0002 1338.3194 71.1188 1339.6780 94.5138 1340.7171 0.0356 1352.8175 0.2223 1353.0838 0.0001 1378.1940 0.0001 1409.6244 85.7089 1427.7844 0.0006 1431.3094 0.0078 1433.9810 23.4593 1491.7555 8.6975 1491.8066 5.0052 1493.2533 22.8851 1493.3263 8.9511 1513.2027 0.8113 1513.2570 5.5634 1513.3233 5.7004 1515.2287 0.0001 1516.5677 0.0001 1524.2335 6.4581 1525.6826 0.3367 1525.7991 15.9017 1534.9167 0.0000 1543.2909 5.4045 1826.1515 16.7343 1826.2691 352.4130 3011.3650 7.7914 3014.3150 0.0365 3015.8786 0.0200 3026.2582 88.2160 3033.9287 0.0205 3037.3427 6.1265 3043.0706 5.5855 3043.5070 3.5878 3050.8784 0.0707 3054.7703 6.0352 3055.1371 77.5769 3067.8603 33.3931 3070.9779 0.3046 3073.3626 39.3778 3073.5957 29.5037 3074.2623 33.2979 3097.4104 1.5168 3098.3040 127.4526 3146.6194 22.9300 3146.8319 24.2238 3178.9339 19.6433 3179.4071 19.4631 > 3.75935 GHz 0.07940 GHz 0.07813 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$