NIST 07091510503D 1 1.00000 -707.61895 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 54 53 0 0 0 0 0 0 0 0999 V2000 155.9128 10.7381 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 154.9186 10.6124 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 153.5848 11.3042 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 157.2465 10.0462 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 152.4011 10.3244 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 158.4302 11.0261 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 151.0363 11.0237 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 159.7950 10.3269 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 149.8537 10.0530 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 160.9776 11.2976 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 148.4878 10.7512 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 162.3435 10.5995 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 147.3047 9.7810 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 163.5265 11.5697 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 145.9384 10.4781 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 164.8929 10.8727 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 144.7630 9.5015 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 166.0682 11.8494 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 155.7747 11.4070 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 155.0566 9.9434 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 153.5766 11.9934 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 153.4367 11.9232 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 157.3948 9.4274 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 157.2547 9.3569 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 152.4303 9.6194 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 152.5276 9.7179 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 158.3036 11.6325 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 158.4010 11.7311 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 151.0092 11.7306 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 150.9196 11.6320 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 159.9118 9.7187 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 159.8221 9.6198 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 149.8825 9.3448 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 149.9696 9.4462 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 160.8615 11.9042 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 160.9488 12.0059 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 148.4584 11.4588 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 148.3729 11.3589 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 162.4585 9.9920 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 162.3729 9.8918 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 147.3345 9.0721 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 147.4174 9.1742 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 163.4137 12.1764 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 163.4967 12.2788 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 145.9077 11.1857 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 145.8255 11.0842 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 165.0059 10.2669 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 164.9235 10.1650 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 143.8024 10.0293 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 144.7482 8.8022 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 144.8274 8.9062 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 167.0288 11.3217 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 166.0036 12.4445 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 166.0830 12.5489 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 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. > 2015-07-09 > 7206-25-9 > B3LYP/6-31G* > 0.0004 debye > -707.618946827 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.2403 0.0033 16.8985 0.0043 29.5967 0.0000 41.3431 0.0000 43.2022 0.0031 51.1499 0.0349 63.8422 0.0000 78.5557 0.0000 83.5155 0.0525 99.4698 0.0055 102.9951 0.0000 111.8356 0.0346 114.9206 0.0000 150.1259 0.0000 152.4812 0.0003 156.1413 0.0000 162.1282 0.0274 164.1029 0.0000 192.4820 0.3948 199.9255 0.0000 249.0143 0.0571 250.5060 0.0026 250.8162 0.0022 283.8322 0.0000 297.7279 0.8974 326.0258 0.6423 352.2984 0.0000 426.0134 0.0000 437.7769 0.9932 462.0022 0.3386 484.8047 0.0000 533.5768 1.1659 556.2367 0.0000 739.2959 4.7852 739.3787 5.3105 742.2363 0.0010 742.4027 0.1451 757.0415 0.0009 760.4626 2.2128 785.5806 0.0000 805.5436 0.4601 823.5600 0.0000 875.7328 1.7204 881.1958 0.0000 904.6532 3.0765 904.7439 0.1971 948.0811 0.0000 957.0871 0.6431 994.7918 0.0000 996.5217 0.3428 1006.7194 0.1364 1007.5961 0.0001 1016.0193 23.3668 1020.6383 0.0000 1035.0011 2.8312 1048.9673 0.2077 1049.6010 0.0001 1057.0017 0.0000 1064.2187 0.7876 1069.5384 0.0000 1071.7008 0.0885 1072.3621 0.0003 1074.5587 0.7986 1080.5827 0.0000 1092.6007 10.1224 1121.8596 0.2063 1146.6931 0.0000 1148.0983 3.6913 1199.0055 0.0000 1227.7552 0.2114 1231.9085 0.0000 1245.2903 13.3799 1246.7925 0.0015 1264.7816 0.1969 1272.6354 0.0000 1290.1440 0.4354 1293.3290 0.0000 1305.9964 0.0710 1310.1553 0.0000 1330.5494 5.1780 1330.7802 0.0278 1338.0005 3.7341 1340.1350 0.0008 1340.9064 0.8153 1340.9400 0.0114 1348.1297 0.0000 1351.6302 0.1963 1352.6850 0.0000 1353.6069 0.2327 1356.3149 0.0000 1365.9358 0.8917 1380.4801 0.0000 1395.3231 1.3021 1408.7489 0.0000 1414.7456 1.4693 1423.8507 0.0000 1424.1670 0.4770 1426.2521 0.0007 1426.3860 0.8383 1441.2286 0.8990 1441.2432 1.0811 1508.3115 2.7573 1509.1946 0.0003 1514.0910 0.0877 1514.1338 0.0028 1515.5541 0.3025 1515.6842 0.0073 1517.8425 0.7165 1517.8552 0.0185 1524.2365 0.0569 1524.2669 0.9188 1530.1238 5.0862 1530.1299 6.1442 1532.6039 0.0881 1532.6184 1.7060 1540.0722 0.0946 1540.0793 0.4748 1545.1645 2.3468 1545.1774 6.0792 1754.5360 0.0000 3005.0903 37.9379 3005.7182 0.0305 3010.0674 6.3228 3010.1510 0.7257 3011.2058 0.8954 3011.6077 0.4683 3013.7351 1.9017 3014.0235 0.4550 3019.1305 4.0060 3019.5056 5.0471 3025.6098 2.6363 3026.0822 2.5975 3028.7962 103.7450 3029.2029 225.5543 3031.0111 7.8109 3031.1182 2.3501 3034.5182 5.2185 3034.7222 7.5566 3041.2630 46.4261 3041.5389 43.2089 3043.0831 6.0369 3043.2097 4.4310 3050.9810 14.4114 3051.5780 1.2018 3059.1996 3.6798 3059.6031 0.1911 3070.3217 33.6472 3070.5989 4.5874 3078.9556 174.5100 3079.1591 158.9824 3105.8900 68.5451 3106.3665 70.6055 3110.2784 46.8691 3110.4652 45.2277 3121.4360 0.0404 3127.0712 69.6937 > 3.96922 GHz 0.04594 GHz 0.04573 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$