NIST 07181217313D 1 1.00000 -893.47341 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 52 52 0 0 0 0 0 0 0 0999 V2000 0.9546 0.1207 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 -0.5261 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 -0.9964 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -1.6435 2.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -0.9028 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 -1.3548 3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 -1.2329 3.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 -1.6438 4.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 -1.4116 4.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 -2.2977 5.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 -2.7025 6.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 -3.3446 7.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -4.3921 7.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -5.0513 6.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 -5.0314 9.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 -4.6920 10.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -3.2008 10.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -2.7547 9.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 -1.2099 9.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 -3.2127 9.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 0.3474 -0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 -0.6353 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 0.4264 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 -1.6741 2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 -1.1020 3.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 -2.6736 3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -0.4353 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 -1.8258 3.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -0.7531 2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -0.9187 3.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9196 -2.3560 4.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6647 -0.7815 5.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 -2.4524 5.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9768 -2.4812 6.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -4.7667 5.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -4.8060 6.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 -6.1437 6.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -4.7167 9.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 -6.1204 8.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 -4.9747 11.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4611 -5.2807 10.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3245 -2.9260 11.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 -2.6354 10.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.8415 8.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.8031 8.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 -0.8004 10.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3116 -4.3009 9.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6043 -2.7619 10.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 -2.9092 8.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 -0.2122 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -0.0945 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 -1.6751 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 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. > 2012-07-18 > 53153-17-6 > B3LYP/6-31G* > 3.9607 debye > -893.473411641 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.9950 0.1034 19.0618 1.1577 30.4226 0.1643 49.6563 1.5897 58.7566 0.8450 77.2424 0.6000 80.5657 0.7199 94.0324 3.1104 111.3592 0.0766 121.0131 0.1514 144.6465 1.4099 153.7144 0.5418 160.8648 3.5400 178.7943 0.1721 192.7025 0.2137 205.5922 0.0957 209.0876 0.6668 218.9005 0.2195 244.8322 1.5487 267.3181 1.4950 271.7088 0.1901 274.3465 0.0358 276.6767 3.0014 284.9432 0.5780 316.9552 0.6912 323.7581 1.4619 342.0361 0.6892 356.2921 0.7598 376.2514 0.3215 381.1355 0.7810 388.7647 0.0932 415.9262 2.5401 434.0989 0.4810 446.5611 5.9748 463.7273 6.8901 486.8053 2.0028 509.4475 0.2091 543.4297 1.1798 559.1458 0.5296 581.7459 2.7457 593.4687 1.5691 601.3112 0.8190 652.5419 0.8995 658.9316 16.7918 733.3914 14.9231 776.5790 26.7085 801.8872 4.5294 863.4174 1.1543 867.8805 1.3304 886.4098 1.6215 899.4546 4.4614 901.9712 1.5957 916.9147 1.8970 921.5637 6.1933 945.9081 0.3975 952.9242 0.1471 971.5082 57.2524 988.9920 4.0799 996.1276 0.9599 998.9094 14.0134 1021.8763 2.1341 1029.3156 32.6374 1038.2277 23.8679 1040.5835 11.5697 1045.1933 6.0973 1052.6726 1.9137 1061.1330 0.2248 1076.9707 4.3919 1077.2734 1.2955 1078.0622 0.8163 1091.3628 1.7975 1108.5276 4.6598 1157.4321 5.3584 1171.1007 8.5661 1184.7184 210.7861 1192.7045 113.5823 1204.8076 6.0467 1214.7604 1.9670 1240.4856 8.7868 1249.1232 11.8647 1258.5342 51.5666 1300.2998 14.3001 1319.3854 3.0325 1327.6182 13.3922 1336.9306 26.3152 1340.5381 16.4752 1352.4543 11.2550 1374.0852 19.6722 1389.4678 0.0664 1396.7175 2.1101 1408.9398 8.7367 1425.9145 3.5655 1428.5342 19.1772 1437.0281 3.5846 1439.8569 3.2533 1442.8363 9.2292 1445.9766 5.7190 1448.4915 3.6527 1482.7643 30.8442 1503.3490 1.9677 1507.7777 54.2907 1509.9417 6.4483 1511.2283 10.7194 1511.4740 3.2410 1515.7867 1.0075 1517.9587 6.4742 1524.9644 8.9323 1525.3890 10.4537 1525.6495 12.3811 1529.9385 2.0062 1533.7261 6.4635 1534.6120 0.7697 1539.8717 13.7501 1540.4847 5.9148 1583.8506 504.7934 1630.6246 220.8305 1650.5964 42.2054 1665.1821 14.8265 1689.8742 8.7469 1761.0116 145.9883 2896.4607 339.9860 2990.6595 25.7134 3023.6405 29.5791 3023.9936 26.5834 3037.4149 54.2039 3039.3869 10.8375 3039.7915 50.0847 3042.9533 19.4517 3047.7680 40.6495 3051.0943 46.8629 3051.7241 11.2085 3065.9612 70.2693 3068.1064 62.2561 3083.8777 49.3442 3085.1153 19.0824 3089.7596 24.2897 3098.7718 9.3040 3106.2618 9.6671 3110.6521 92.3757 3114.8470 26.6379 3122.4791 28.3991 3125.0972 32.4428 3134.5153 17.6243 3158.1397 8.0041 3159.3559 3.6499 3160.7050 32.3324 3176.4752 21.0661 3188.5582 0.0473 3205.1774 20.5287 3236.1987 19.2630 > 0.53575 GHz 0.09416 GHz 0.08541 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$