NIST 07301422403D 1 1.00000 -468.35358 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 30 0 0 0 0 0 0 0 0999 V2000 -0.6600 -5.6492 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 -4.4122 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 -3.0958 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -1.8565 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 -0.5481 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 0.7041 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 2.0238 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 0.6532 1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 3.2612 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 4.5704 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 5.8083 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 -6.5713 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -5.6172 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -5.7195 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 -4.4892 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -4.3889 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 -3.0189 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -3.1208 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -1.9285 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 -1.8213 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 -0.4517 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 -0.5390 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 1.9739 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 2.0796 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 3.2899 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 3.1608 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 4.5365 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 4.6599 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 6.7284 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 5.8900 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 5.7644 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 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. > 2014-07-30 > 820-29-1 > B3LYP/6-31G* > 2.4215 debye > -468.353581440 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.9482 0.0021 34.9242 0.0171 55.1493 0.1584 61.9882 1.2806 82.9709 0.4541 119.9846 0.2385 121.4731 0.1835 131.0512 1.9525 141.5348 0.0959 219.1078 1.1404 234.5978 1.4373 244.5085 0.0166 253.3086 0.0072 311.8080 7.6813 380.5207 0.0671 419.9514 5.5683 470.1565 0.4829 497.0581 0.5319 681.2654 8.9565 709.9202 0.0086 738.0776 7.9882 753.3551 0.3494 791.4134 0.0291 847.6537 0.9872 861.5069 0.5919 913.9815 4.7139 920.5751 2.8921 928.4007 1.8600 980.4934 1.2849 994.1497 20.4297 1033.0279 0.2468 1054.4264 5.8665 1067.6388 0.1410 1072.0083 3.8336 1078.6342 0.0261 1083.4296 21.5588 1146.8607 1.5690 1151.8220 42.4598 1172.0192 3.3854 1235.9992 0.0550 1254.2617 0.2690 1278.1659 1.8254 1302.1247 4.2665 1304.7140 0.9515 1328.6937 0.0075 1341.3366 0.2631 1344.5397 1.3688 1349.0963 1.6160 1358.0689 13.1960 1388.8842 32.3130 1414.0410 14.7955 1424.8348 7.2488 1428.2798 6.9340 1440.7559 2.7185 1443.1570 0.4636 1479.9009 3.8872 1490.2339 12.2521 1514.5226 1.8613 1515.0711 1.1058 1518.6858 0.6748 1525.1791 0.3211 1528.7999 5.8244 1530.9114 1.7159 1530.9688 5.8521 1540.9465 4.6059 1542.4435 4.1068 1807.0566 105.6213 3009.0493 10.3867 3011.5333 12.9801 3018.2163 4.8835 3021.5745 38.1979 3028.7200 28.9003 3034.8412 6.1722 3039.0845 8.5326 3041.5521 41.3018 3042.7364 21.0610 3046.0686 18.8745 3048.1555 3.8116 3052.4968 20.7881 3052.9980 57.0018 3062.4756 19.7122 3092.3064 12.2859 3094.1862 42.0447 3106.0980 76.2386 3109.5287 72.5834 3111.6909 44.6003 3112.5195 42.1978 > 5.49029 GHz 0.25106 GHz 0.24343 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$