NIST 07071500393D 1 1.00000 -444.84678 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 6.2669 1.8508 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 0.7006 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8787 1.9728 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 2.9113 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 -0.2825 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3047 0.5541 -0.5533 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 -0.1379 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 1.0007 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 1.1858 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 -0.8081 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0751 1.3978 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 2.8540 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9189 2.4653 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 3.4367 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4649 3.6721 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5373 -1.1756 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 -0.9225 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 0.2504 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 1.9316 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 1.5324 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 -1.4086 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8604 -0.7861 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7939 -1.3134 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7134 2.4273 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0177 1.0484 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1286 1.3963 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 6 1 0 0 0 0 2 5 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 3 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 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. > 2015-07-07 > 769-53-9 > B3LYP/6-31G* > 0.6272 debye > -444.846778834 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.2050 0.1861 82.4056 1.5752 94.7089 0.5615 176.2680 1.2321 191.7831 0.9159 209.5569 1.6991 234.8603 0.1708 247.3805 0.8453 282.0548 0.6138 297.9962 0.4217 334.2841 0.1417 381.1128 3.5139 403.7480 1.9288 471.2172 2.4063 488.1912 3.6846 501.8447 0.6449 579.0641 0.5918 588.1226 5.0104 696.2668 2.8311 739.9889 0.3483 750.5993 1.5899 836.3787 19.0876 900.3900 2.5093 937.7655 6.3226 942.5562 3.6938 975.7003 24.0786 1009.9505 3.8521 1048.4315 1.0509 1074.6991 4.0492 1075.8950 3.4765 1080.7186 15.5565 1131.5558 15.4388 1141.1543 35.5078 1184.5557 2.9629 1193.8159 23.0035 1207.7976 13.0910 1232.6333 20.6011 1272.3655 3.9480 1328.2877 0.5388 1339.7067 11.8482 1359.8989 40.9084 1436.1370 1.5655 1442.3359 1.1067 1454.2577 1.8297 1467.4336 0.6157 1492.1688 6.2286 1508.5964 6.5863 1514.2995 4.7215 1516.3063 4.4753 1520.7530 29.4550 1525.2557 10.5681 1531.0222 10.0203 1533.8493 3.4515 1548.7717 11.5287 1558.2271 64.6239 1626.7336 1.3825 1669.6490 4.3383 2953.2653 59.3487 2965.7433 124.9453 3034.0405 36.7226 3037.6699 41.5536 3075.1369 30.7948 3080.4646 62.0556 3089.9542 23.4864 3094.2758 25.4780 3119.9995 18.0850 3132.8973 10.4822 3135.2283 23.8442 3155.7228 20.1411 3160.0808 26.3035 3175.0128 20.3486 3208.1254 16.6738 > 2.04567 GHz 0.75062 GHz 0.59432 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$