NIST 07021513063D 1 1.00000 -390.66194 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 25 0 0 0 0 0 0 0 0999 V2000 3.8260 1.5574 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 0.2186 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 0.2926 -1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -0.9780 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 -1.2185 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 -2.4252 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 -3.7538 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 -4.0952 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -4.7776 1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -3.2520 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 2.1518 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 1.4847 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 2.1404 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 0.8378 -2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -0.7010 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 0.8405 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 -1.8716 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 -0.3552 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -2.4457 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 -5.1187 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 -4.8855 2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 -4.4720 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 -5.7624 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 -2.3125 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7162 -3.8000 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -3.0049 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 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. > 2015-07-02 > B6004967 > B3LYP/6-31G* > 0.6085 debye > -390.661936377 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.1967 0.1977 62.8648 0.0484 100.1834 0.0763 129.5088 0.4043 157.7829 0.7058 181.5569 0.7932 185.0231 1.1168 209.1090 0.4617 223.8614 0.0057 260.5602 1.8799 272.9647 0.0494 333.5896 1.5828 364.9738 2.7479 423.6863 3.2850 449.6560 1.0652 480.3553 0.6565 513.6809 5.2933 594.0726 5.3930 670.3060 0.5168 785.5352 23.9573 794.1820 7.8731 846.2284 13.7425 878.0799 4.0748 912.9264 2.5214 963.9493 0.4863 974.8510 0.2978 991.4308 1.4933 1034.5234 2.9655 1059.8638 10.2431 1075.0853 6.9466 1081.5521 4.8290 1088.0667 11.0898 1097.7311 3.6241 1113.6818 0.8593 1151.9966 5.0975 1214.7313 2.8981 1227.7409 2.9018 1288.6508 2.4290 1372.2628 8.1374 1391.3279 4.1929 1438.2518 0.7556 1439.7743 9.3729 1441.9937 0.3178 1449.7025 1.3459 1471.9169 1.5405 1499.8875 0.2313 1508.5642 5.7966 1514.5216 2.6448 1515.6933 7.6490 1515.9025 6.3324 1519.2972 10.3550 1524.2002 7.2503 1527.9731 10.6245 1666.0951 0.7453 1717.1649 12.8364 1728.3921 11.4368 3019.9222 31.5313 3029.4612 65.0871 3029.7609 83.2046 3030.4288 1.1263 3061.4255 14.5454 3068.6098 38.5600 3071.5138 28.4238 3078.2123 22.8833 3120.5747 12.1360 3123.1910 28.7378 3123.7680 23.3616 3132.3143 19.3624 3145.2644 10.6443 3150.3510 34.7607 3168.4858 1.4913 3177.1823 43.4911 > 2.13981 GHz 0.64698 GHz 0.57992 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$