NIST 07021513153D 1 1.00000 -589.67757 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 44 0 0 0 0 0 0 0 0999 V2000 0.0943 -0.1150 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 0.6375 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 2.1314 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 3.0033 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 4.4960 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 5.2683 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 6.7905 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 7.5736 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 9.0952 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 9.8865 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9457 11.4070 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2537 12.2042 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 13.7240 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3528 14.5243 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1355 16.0408 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 -1.1999 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 0.1232 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 0.1594 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 0.3736 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 0.2946 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 2.5094 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 2.6247 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 4.8333 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 4.7603 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 4.9549 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 4.9841 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 7.0731 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 7.0919 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 7.2943 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 7.2721 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 9.3750 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 9.3922 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 9.6079 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 9.5913 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 11.6866 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 11.6986 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 11.9239 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 11.9154 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 14.0064 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 14.0119 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0007 14.2407 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8984 14.2404 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0866 16.5826 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 16.3604 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6244 16.3604 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 8 9 1 0 4 5 1 0 9 10 1 0 2 3 1 0 10 11 1 0 5 6 1 0 11 12 1 0 1 2 1 0 12 13 1 0 6 7 1 0 13 14 1 0 3 4 2 0 14 15 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 4 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 8 30 1 0 9 31 1 0 9 32 1 0 10 33 1 0 10 34 1 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 15 45 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. > 2015-07-02 > R97826 > B3LYP/6-31G* > 0.0745 debye > -589.677565616 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.6636 0.0031 23.5656 0.0103 30.8048 0.0087 37.7323 0.0115 58.7756 0.0320 63.8064 0.0259 79.2230 0.0200 96.5540 0.0484 114.0470 0.1452 118.3601 0.0521 123.6909 0.0083 142.7211 0.0077 159.0850 0.0064 168.7849 0.0007 174.3986 0.0606 198.1939 0.1350 217.0109 0.1176 252.2256 0.0028 283.6905 0.2000 301.6687 0.0709 314.3889 0.7421 373.8010 0.0309 401.9154 0.2926 465.8970 0.4166 482.3431 0.4959 517.6720 1.0177 538.3609 0.1475 737.6766 5.8457 737.8831 0.4755 741.9370 1.5678 753.8715 0.1409 769.2389 0.5011 787.6569 2.2644 820.3152 0.8057 839.7483 0.4929 884.0396 0.3710 904.9494 1.4381 912.7339 2.3553 947.3748 1.1820 987.5333 0.5194 991.9918 0.1082 1003.0776 0.7005 1014.8355 10.4228 1018.4712 12.8467 1032.1089 0.3479 1036.0543 0.9569 1054.7424 2.0424 1058.1112 0.1433 1070.5225 0.2220 1073.5752 0.2553 1074.5703 1.6333 1076.7547 2.6851 1097.0311 0.7357 1106.5882 3.4884 1121.0960 0.5370 1150.4090 1.2539 1198.4739 0.2446 1224.6356 0.0099 1234.3151 6.1259 1249.5656 0.0270 1266.5210 0.0672 1278.9179 0.1503 1291.5724 0.7161 1303.8417 3.1538 1309.6651 0.0248 1327.8693 1.1514 1334.0609 1.3231 1337.7685 0.1722 1341.6543 1.4305 1344.8864 2.4813 1348.7351 5.4582 1351.3442 1.6086 1354.4141 0.8191 1356.2464 0.1736 1368.3028 0.1768 1387.7954 1.9055 1403.5788 0.3985 1414.8685 1.1927 1423.2516 0.1901 1426.2086 0.0237 1427.5759 0.4392 1434.1921 0.6963 1441.9351 0.9970 1507.2038 1.7426 1510.5983 2.3065 1512.2334 0.0175 1512.9766 0.0390 1514.9280 0.1415 1516.3079 0.1306 1519.0542 0.1683 1524.7668 0.5967 1527.6894 5.2975 1530.3036 5.1236 1531.3928 0.6333 1536.8727 2.6254 1537.3883 1.3961 1542.2343 0.0988 1545.4125 5.1398 1754.9420 0.0836 3004.8541 20.2567 3009.3506 1.5939 3009.5108 0.0857 3011.3767 1.4398 3012.7066 0.1755 3014.0238 6.5282 3017.0817 30.8072 3018.0671 0.7399 3023.0900 2.1587 3026.9145 7.1885 3028.9167 249.7818 3029.9862 1.8249 3030.9575 11.0220 3033.7967 5.6223 3038.9763 4.0616 3041.4640 43.6071 3045.1835 38.6469 3046.5736 5.5251 3051.9775 7.3407 3058.7152 1.3083 3065.3722 12.7074 3067.0187 2.3432 3074.3315 47.0629 3079.4142 240.0503 3105.9908 69.2936 3110.5931 45.3847 3110.7859 32.0687 3118.7749 35.1946 3121.2130 4.7621 3126.7701 81.2074 > 4.95567 GHz 0.07878 GHz 0.07836 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$