NIST 07141514513D 1 1.00000 -691.59760 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 0 0 0 0 0 0999 V2000 2.6182 1.3731 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8084 1.4936 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 0.7452 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2282 0.8529 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4632 0.1168 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5571 -0.5051 0.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4759 0.2413 -0.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6977 -0.4226 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 2.1851 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 1.8043 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 0.4549 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 0.2806 -0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -0.5719 0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 -1.8791 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 0.3251 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 1.7557 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 2.5549 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 1.1031 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 -0.3131 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3544 1.1336 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 1.9013 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9649 0.4555 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.2229 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0880 -0.0262 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5337 -1.4979 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 3.2610 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 2.5681 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6586 -2.5764 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 -1.9764 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 -2.0671 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 0 0 0 0 2 17 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 3 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 5 1 0 0 0 0 8 24 1 0 0 0 0 9 1 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 11 2 0 0 0 0 13 14 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 1 1 0 0 0 0 18 2 1 0 0 0 0 19 3 1 0 0 0 0 22 4 1 0 0 0 0 23 8 1 0 0 0 0 25 8 1 0 0 0 0 26 9 1 0 0 0 0 27 10 1 0 0 0 0 30 14 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. > 2015-07-14 > R249375 > B3LYP/6-31G* > 3.0015 debye > -691.597597975 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.7927 0.6526 18.6215 1.2843 28.8065 1.7953 38.5848 0.2771 70.1306 0.4636 92.5277 0.3068 115.3863 0.2683 129.6030 2.2254 136.2145 0.2295 152.3706 0.2021 177.3686 2.3823 180.8444 6.0517 200.6888 1.8374 226.6401 1.4513 293.8387 17.8808 322.8467 8.2974 345.0035 10.9594 384.0393 9.2298 443.2063 2.2324 492.5589 1.4136 576.0025 1.4005 581.2366 3.7621 692.2718 4.2993 708.1984 3.9785 727.1669 4.5952 744.7144 3.9506 812.7350 1.4730 841.4256 38.3581 859.7161 23.8796 903.3508 6.6431 929.0606 5.3912 981.6964 2.9063 1013.8175 11.5063 1030.6733 0.7291 1039.5090 7.9783 1058.9271 31.4844 1066.5306 21.3497 1098.1679 9.2223 1128.6380 29.8641 1169.4720 21.5989 1184.5918 0.8962 1185.1040 0.8882 1207.1106 206.2537 1219.3430 6.1435 1223.8970 106.3138 1258.9995 142.7993 1275.7092 65.3066 1298.6728 71.5551 1333.8409 116.0552 1337.4478 10.8105 1342.8540 8.7428 1354.4798 74.2353 1401.7899 44.2522 1428.8283 18.9504 1447.5033 15.8833 1491.6091 10.3148 1493.3283 9.9627 1493.6328 14.5204 1512.2586 4.3279 1513.6709 5.7137 1514.3749 1.6532 1517.5250 2.6195 1525.6000 8.3553 1525.9495 5.6756 1535.9574 6.2605 1709.7867 17.1581 1796.0506 336.5747 1826.2137 185.7293 3019.2227 11.9979 3024.2565 27.3590 3044.2462 6.2414 3055.5347 21.6296 3061.4617 29.2572 3072.8480 0.1980 3074.1123 33.5852 3075.0917 32.7715 3100.4221 46.0907 3130.4568 13.6945 3147.8226 22.6739 3149.5718 21.3307 3162.8421 11.8090 3179.2161 15.3030 3180.2430 18.9083 3203.3165 8.8271 > 1.65715 GHz 0.18084 GHz 0.17041 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$