NIST 06091409133D 1 1.00000 -702.94702 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 47 46 0 0 0 0 0 0 0 0999 V2000 0.5544 19.4489 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 20.3231 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 21.8222 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 22.6951 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 29.3999 2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 28.8197 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 30.9057 2.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 27.3172 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 26.7469 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 25.3138 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 24.1313 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 37.0436 6.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 35.6467 6.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 35.0769 5.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 33.5696 5.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 32.9919 3.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 31.4848 3.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 18.3843 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 19.6017 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 19.6855 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 20.1214 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 20.0401 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 22.0357 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 22.1167 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 22.4788 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 22.4015 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 28.8669 2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 29.2032 3.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 29.3569 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 29.0090 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 31.4381 2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 31.1033 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 26.7707 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 27.1203 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 27.2984 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 26.9382 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 37.4034 6.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 35.4582 7.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 35.1345 6.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 35.2939 4.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 35.6167 4.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 33.3632 5.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 33.0405 5.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 33.1955 2.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 33.5218 3.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 30.9554 4.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 31.2826 4.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 11 1 0 5 6 1 0 5 7 1 0 6 8 1 0 7 17 1 0 8 9 1 0 9 10 1 0 10 11 3 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 21 1 0 2 22 1 0 3 23 1 0 3 24 1 0 4 25 1 0 4 26 1 0 5 27 1 0 5 28 1 0 6 29 1 0 6 30 1 0 7 31 1 0 7 32 1 0 8 33 1 0 8 34 1 0 9 35 1 0 9 36 1 0 12 37 1 0 13 38 1 0 13 39 1 0 14 40 1 0 14 41 1 0 15 42 1 0 15 43 1 0 16 44 1 0 16 45 1 0 17 46 1 0 17 47 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. > 2014-06-09 > 65686-49-9 > B3LYP/6-31G* > 1.5993 debye > -702.947024259 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.0061 0.0065 22.1374 0.7484 24.9660 0.1410 38.8992 1.3807 53.7701 0.4145 56.4090 0.5909 69.1080 2.5767 84.3518 0.1182 92.9956 0.6383 100.3031 1.1501 114.0035 0.1613 122.5515 0.3290 129.9241 0.8231 140.5080 1.3571 164.3120 0.4220 165.7071 0.3561 167.9366 0.6507 206.8649 2.8134 229.4109 2.4033 251.1189 0.0690 280.3477 3.0863 283.3668 120.8982 293.4963 1.9034 341.3741 2.8882 363.3455 0.8122 384.1050 0.5171 423.6910 5.5256 477.8015 0.7181 507.6884 3.5825 509.6014 2.9360 544.3052 5.5930 738.6257 5.4208 740.1340 0.1151 742.1279 3.2095 748.9205 1.1299 769.7148 0.0064 799.7147 0.2277 801.6203 0.0859 805.7560 0.0212 857.8706 0.3086 914.4533 2.3457 922.2091 0.2737 943.9258 0.4202 983.8647 0.4075 990.8327 0.3071 998.9988 7.0136 1007.3165 4.8100 1014.7546 0.1893 1041.9989 8.0999 1052.1587 1.1475 1052.6295 26.4550 1064.9334 1.4814 1065.7208 0.1597 1073.0060 3.5587 1073.7175 0.0638 1085.0151 64.6690 1119.8819 0.1103 1131.1166 3.6370 1143.2145 0.1254 1152.6365 0.0731 1172.3759 0.1701 1205.0507 1.6310 1224.7309 18.4811 1241.0425 0.3121 1253.6555 6.0500 1256.1895 0.3629 1273.3098 0.0062 1285.9857 25.9182 1292.6493 17.7088 1304.1851 0.0888 1316.0523 5.8715 1326.3363 1.0864 1327.9421 0.6186 1332.8898 0.1134 1340.3471 0.3062 1342.6971 0.1018 1343.2698 0.1007 1347.6403 18.8588 1351.6387 0.0889 1353.0551 0.0845 1377.2559 3.1449 1380.2122 4.5697 1403.7109 8.4089 1417.5350 4.5538 1419.6475 0.5525 1426.8739 0.0503 1428.1470 0.3721 1441.9145 1.7269 1482.1054 12.2503 1504.9953 3.4949 1506.0804 0.2497 1513.5816 0.0147 1514.1779 0.0397 1517.0487 0.0654 1517.3580 0.7293 1519.1183 0.3483 1525.0368 0.0249 1528.3497 0.8583 1530.2334 5.9347 1532.2376 1.0280 1539.3869 0.1173 1541.7424 3.0080 1544.8229 4.4507 1558.9547 3.2187 2363.9092 0.0547 2974.5602 53.8455 2998.7284 59.5380 3009.8084 0.1920 3011.8412 1.2146 3012.6309 1.9391 3014.6778 5.7556 3015.6922 23.2749 3017.6237 18.3594 3020.2946 1.6069 3023.4478 28.7477 3027.3340 133.7773 3032.2236 0.0704 3033.9431 2.2066 3037.7904 0.0685 3041.0997 17.5262 3041.9421 9.1209 3043.0628 8.7780 3043.6711 47.0001 3044.7373 71.5902 3045.6604 62.3157 3047.6588 1.0564 3049.6941 3.4076 3061.6592 0.0076 3073.8680 67.2120 3085.9612 35.8806 3088.2348 23.6488 3089.2587 194.4422 3108.7358 69.5102 3112.6853 44.8346 3751.8822 9.6731 > 1.92546 GHz 0.05665 GHz 0.05575 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$