NIST 07101501343D 1 1.00000 -2518.29780 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 37 0 0 0 0 0 0 0 0999 V2000 -0.7633 -1.4577 0.5148 Cu 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 0.2879 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 0.9625 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 -1.0580 0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 0.2434 0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 0.9458 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 2.3038 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 2.7947 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 1.9503 -0.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 4.0794 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 4.9176 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 4.4585 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 3.1748 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 2.1870 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 3.0238 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 3.9285 -2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 3.9108 -2.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 4.7828 -2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 4.7771 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 3.9173 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 3.0617 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 -1.4658 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 0.6433 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 0.2962 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5449 2.3884 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 4.4267 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 5.9167 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 5.0940 2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 2.8107 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 2.5432 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 4.6002 -3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 5.4527 -3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 5.4467 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 3.9218 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 2.4412 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 14 2 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 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. > 2015-07-10 > 14167-15-8 > B3LYP/6-31G* > 2.0498 debye > -2518.29780221 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.2269 0.3536 33.7869 0.5055 38.2445 0.1518 58.1842 3.8731 83.4796 0.8913 88.1438 2.1159 142.8256 1.6397 148.5239 0.0952 158.2912 1.2408 186.3355 2.8352 203.9101 9.6937 223.6696 8.0854 249.2598 4.3643 292.6023 5.0502 314.1501 5.2396 326.9686 7.4392 367.4642 91.7728 376.0280 89.5749 379.9267 5.0226 449.7504 7.9472 464.5944 25.4224 475.1155 1.7658 494.9664 10.7182 499.2716 16.5083 528.5884 21.7968 537.2626 8.3237 549.7380 7.6588 566.2497 12.7436 573.0391 10.6502 609.1498 61.3467 619.2084 51.7744 653.7688 19.7951 672.1223 17.0369 680.2138 67.8985 703.7583 5.5664 727.0459 18.1022 733.3901 7.2123 748.8374 29.4080 755.3478 38.7272 768.6332 8.4363 797.2103 8.5508 812.7996 24.8179 834.4238 35.5004 840.2623 33.3102 846.2929 5.3922 855.2353 1.1954 860.4391 29.0758 872.3009 22.0479 912.3776 16.0494 923.7535 3.2849 936.2232 1.1617 963.7042 1.5994 977.6446 4.1449 1074.4801 2.5670 1077.6404 6.3437 1110.9353 37.1663 1120.0702 67.4946 1151.1256 46.8887 1190.0651 8.7905 1191.9608 10.7248 1201.5484 136.7204 1208.5148 35.2260 1215.4158 176.0018 1236.1425 17.2901 1241.9502 53.4709 1292.0972 145.3028 1303.1071 129.9457 1317.7882 13.4292 1337.3787 85.8553 1343.8864 27.1076 1349.1482 34.7557 1380.6766 100.0819 1384.9053 79.7698 1407.9106 7.7665 1437.3430 97.8003 1493.0741 8.6898 1497.2252 46.1062 1514.7141 147.4923 1537.5210 20.8431 1539.9940 90.7526 1551.2631 92.8878 1622.1583 20.3735 1629.2336 24.0317 1643.7865 68.1184 1650.8605 22.6051 3160.5440 40.8116 3161.5929 29.5261 3167.2526 9.9928 3189.8236 6.1493 3192.2785 4.9061 3204.4669 24.0668 3208.5062 33.5715 3214.5550 25.7126 3233.4328 5.3675 3260.5520 3.3902 3511.7747 66.5070 3546.5744 68.0707 3751.4673 67.0596 3752.2547 56.0260 > 0.24935 GHz 0.22461 GHz 0.13452 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$