NIST 08031215013D 1 1.00000 -622.21210 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 -0.1401 0.0500 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 0.6610 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 2.1853 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 0.2861 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 2.8785 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 4.3786 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 5.1630 -2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 4.9778 -2.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 6.6278 -2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 4.4982 -3.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 4.9836 -5.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 4.0580 -6.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 6.0028 -5.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 5.9787 -3.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 -1.0392 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 0.4538 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 0.2661 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 0.2284 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 2.3803 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9064 2.6457 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 0.6451 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -0.8019 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 0.7136 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 2.7345 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 2.4066 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 4.5090 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 4.8690 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 3.9609 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 5.0014 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 7.2125 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 6.6917 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 7.0674 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 3.9854 -5.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 4.4426 -7.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 3.0490 -5.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 5.7017 -2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 6.9955 -2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 6.0050 -4.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 14 1 0 10 11 1 0 11 12 1 0 11 13 2 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 4 21 1 0 4 22 1 0 4 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 9 31 1 0 9 32 1 0 12 33 1 0 12 34 1 0 12 35 1 0 14 36 1 0 14 37 1 0 14 38 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. > 2012-08-03 > 20780-48-7 > B3LYP/6-31G* > 1.9847 debye > -622.212096122 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.6826 0.6584 33.3048 1.0305 41.4494 0.7763 67.1954 1.2699 73.6462 0.0680 100.2375 0.8733 107.5108 0.4651 122.5061 0.1031 134.8564 0.1377 179.7431 3.1736 193.2575 1.7370 219.4242 1.0188 231.4483 0.1332 245.2232 0.5874 258.8194 0.0224 271.9188 2.8117 290.0595 0.0585 318.4629 1.0201 326.2639 1.5912 363.2720 0.5393 388.7951 0.6426 424.5453 1.5597 442.0302 1.9412 462.1023 2.4741 509.6033 3.4176 565.6077 3.9533 602.1588 6.3998 638.0744 1.3045 732.7607 4.8155 751.4477 1.4183 785.0056 0.9895 803.7095 10.4523 840.8196 1.2574 877.6716 17.4751 937.5582 1.7341 942.4513 0.7519 953.6657 8.6099 961.9822 2.1243 975.0203 0.1382 994.8080 5.8932 1023.6778 1.3142 1033.4680 1.4832 1047.9295 66.9169 1056.5041 11.5007 1066.5662 0.4710 1072.9687 6.1870 1087.8780 9.4862 1130.4831 7.5986 1150.8931 4.5600 1198.8529 73.6382 1203.3508 5.2929 1216.1715 48.2586 1228.4846 51.1760 1254.9079 31.7838 1290.9498 304.3522 1299.6253 13.9735 1329.6140 2.9377 1346.7442 2.9551 1359.0575 4.6786 1364.5393 0.1886 1387.5440 5.0627 1400.3769 0.7885 1407.2782 0.8064 1420.1908 45.1944 1425.3719 1.3176 1432.1852 5.9641 1436.9043 16.1203 1445.6737 12.3857 1450.6866 4.2904 1500.7504 11.3487 1503.9333 0.8150 1506.1188 5.8234 1506.6786 3.8731 1509.1611 0.7049 1517.0341 4.1944 1520.4403 0.7106 1526.4870 1.0916 1527.4793 5.3151 1535.4554 2.2510 1536.6767 4.5570 1538.1913 9.7909 1542.6495 10.1219 1550.6883 0.8128 1817.1190 252.7352 3001.6957 4.7974 3009.6008 30.7899 3032.3220 20.4322 3034.9227 27.1757 3037.2941 23.7384 3040.7847 30.9027 3042.8427 21.3321 3053.9579 22.5676 3058.1969 38.7244 3062.0719 26.1150 3069.1638 2.2009 3070.7011 3.0208 3084.0935 20.1542 3096.8647 2.4695 3099.8302 27.1021 3103.3200 90.7367 3108.5768 50.0792 3114.4002 50.8782 3117.8386 41.2002 3119.6422 36.0019 3133.3408 7.6062 3170.5612 8.8654 3180.6790 10.1996 3191.1186 5.0273 > 1.06652 GHz 0.28145 GHz 0.25722 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$