NIST 07141514473D 1 1.00000 -1139.45829 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 36 0 0 0 0 0 0 0 0999 V2000 6.1349 1.7353 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6184 0.4237 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 -0.6865 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 -0.5110 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 0.7778 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 1.8763 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8248 4.4666 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2591 4.1275 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3613 3.5824 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0122 3.3281 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6206 3.6574 1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4982 4.2358 2.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1680 2.8510 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6385 3.9947 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 6.2959 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1223 5.1942 -1.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9396 3.7895 -2.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2884 3.3692 2.2905 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 3.1908 -0.3336 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7481 4.2566 2.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 2.2323 2.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7938 4.1342 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 3.2837 -0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6879 0.2722 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2044 -1.6852 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 -1.3659 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 0.9572 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5062 4.9004 3.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2915 4.2924 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7113 3.3596 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 4.4859 3.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9096 2.3902 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1419 7.1789 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 6.1513 -3.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 6.3810 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 11 2 0 0 0 0 11 18 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 13 1 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 15 1 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 2 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. > 2015-07-14 > R190020 > B3LYP/6-31G* > 6.1152 debye > -1139.45828817 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.8473 1.6232 44.1986 0.8909 60.9579 0.5657 72.4507 4.2599 77.2878 0.7768 91.6665 0.7036 111.1463 0.0247 123.8940 0.1175 130.3344 0.8577 142.0273 0.3076 160.3675 2.4358 173.4626 2.4437 203.5184 0.4711 215.3255 1.1419 243.4814 1.0796 265.1203 5.8801 281.0817 0.9507 301.7363 4.0958 326.5229 11.6611 374.1518 7.7486 402.1660 5.7833 408.4709 2.3640 419.0622 0.6116 438.2839 1.2934 494.4078 4.2053 522.6013 2.4477 552.3208 2.2795 582.9081 1.6389 598.0221 8.6510 637.2756 7.8423 658.9524 5.5591 678.5407 4.1564 685.5256 5.9002 715.9727 22.8296 725.3235 6.2941 750.0513 33.7569 754.7502 32.7166 796.3544 14.2139 801.1658 1.8786 803.7737 9.9030 828.6430 29.5071 856.6926 13.4912 873.5375 13.8908 886.8106 8.7118 893.2690 0.8914 908.2655 12.7953 939.8716 2.9154 962.7478 1.7713 969.3031 1.5055 993.2705 0.5853 997.0268 0.3871 1041.3671 45.0913 1082.1599 2.0385 1084.0276 0.5017 1103.7180 1.5540 1111.4066 8.0119 1176.0064 1.8685 1179.2277 6.2093 1184.7993 0.5162 1190.4547 3.2439 1199.2800 0.8899 1205.8751 1.3776 1220.0282 5.7927 1235.4257 31.9148 1273.2104 165.1944 1279.4193 13.5971 1289.0695 190.6232 1339.6676 2.1987 1354.4052 7.5107 1362.5206 5.5047 1396.8877 160.7825 1403.7953 75.6130 1419.9618 176.5813 1483.4355 2.7426 1490.0832 9.1423 1490.7064 1.9082 1512.8992 4.6654 1522.3132 6.0407 1531.0088 5.0261 1534.6821 14.6766 1618.7965 176.6176 1627.7530 53.1673 1639.4197 58.8971 1643.4025 146.1943 1664.6363 82.1913 1672.4657 58.3682 1817.9862 237.1832 3037.0352 5.7162 3081.5681 31.8920 3161.8832 12.8901 3186.3990 6.0309 3187.4822 4.4579 3189.2491 13.4610 3203.6992 8.3782 3204.5165 10.1755 3217.6227 16.9198 3218.9884 17.1115 3239.6136 1.7281 3253.5942 1.4496 > 0.38104 GHz 0.24674 GHz 0.21943 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$