NIST 08061512173D 1 1.00000 -1372.03739 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 49 0 0 0 0 0 0 0 0999 V2000 6.2486 1.4032 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 1.2532 2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 0.1646 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 -0.8135 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9618 -0.6932 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7646 0.4150 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1460 0.5257 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5306 1.6376 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8354 1.6941 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7101 0.6956 -0.8118 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3607 -0.3870 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0912 -0.5004 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 -1.4594 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3145 2.8887 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6113 2.8137 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 3.8201 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6991 2.7452 -1.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 1.6028 -2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7819 -1.7124 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4370 -1.3768 2.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0900 -2.4766 3.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8559 -2.8570 0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4282 2.2846 3.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 3.1996 3.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 2.1598 3.5104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 1.9791 -3.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 0.8588 -4.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 1.0731 -5.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8304 2.2735 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 0.1008 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 -1.6724 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 -1.4652 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3295 -1.1159 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6294 -1.6845 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0823 -2.3939 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2982 3.7925 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3328 2.7066 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6735 3.0854 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5920 1.3674 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 0.7286 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2052 -2.9929 3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9179 -3.1863 3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8836 -2.0288 4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 2.2413 -3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 2.8653 -4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 0.1551 -6.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 1.2870 -5.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9679 1.9082 -6.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 3 2 2 0 0 0 0 3 30 1 0 0 0 0 4 3 1 0 0 0 0 4 31 1 0 0 0 0 5 4 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 5 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 12 7 1 0 0 0 0 12 11 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 2 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 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. > 2015-08-06 > R89730 > B3LYP/6-31G* > 5.4036 debye > -1372.03739139 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.2634 0.3527 24.5879 0.2968 29.1049 2.2685 38.5377 0.9594 42.2157 0.0456 46.1859 0.2812 50.2023 0.4258 62.3640 0.7114 70.4165 0.2040 70.9991 0.8044 80.7262 0.4251 92.7286 0.9638 98.8061 1.5351 105.8368 2.8160 124.1065 0.7872 136.0851 0.9097 150.5265 3.7066 162.1964 4.1801 163.4704 4.0737 170.4021 0.7594 181.8494 4.3976 214.3799 0.7074 228.1166 3.7038 239.4968 4.7494 246.5364 1.2171 256.8747 0.4899 278.8757 4.0140 291.8717 1.5531 313.5058 5.5972 328.1580 16.5656 339.9008 0.5595 359.5418 0.6001 376.8484 2.4951 404.2754 1.8299 435.6099 0.1013 446.6502 0.2517 466.3749 2.5119 507.6266 3.3540 533.2533 0.5743 552.8649 3.5755 579.0546 9.7060 597.4302 4.8409 632.1394 0.5252 645.0023 28.2100 656.5548 6.7119 673.5070 3.2739 703.4197 24.2162 712.8855 20.7312 742.0637 7.7485 748.7388 23.8107 760.4698 11.4953 790.4683 5.2770 810.0593 4.6677 829.6044 9.4364 840.5651 0.2324 845.4258 23.3215 870.0583 5.0261 932.0276 12.5138 944.2553 8.6164 961.1334 3.7786 983.6449 6.2249 997.5251 65.5773 998.9116 1.7522 1016.6570 5.7979 1018.1528 0.9986 1035.3027 21.1214 1061.1839 3.7080 1064.5160 16.1858 1077.9932 0.4953 1089.7369 52.4673 1100.3905 5.1183 1114.0393 31.1296 1126.7791 16.7682 1142.8712 83.0513 1165.0523 4.3610 1175.9362 240.7933 1182.0670 1.4847 1187.9977 8.8226 1197.1514 0.7890 1208.4485 1.3983 1221.0169 12.9355 1240.3888 28.9695 1246.2687 105.0084 1256.2481 567.3153 1283.4510 81.4302 1317.3204 2.0554 1319.5419 114.4591 1320.5720 19.2723 1352.5248 4.7374 1363.8025 10.2179 1372.5631 14.1094 1399.3201 297.4132 1424.7893 16.3847 1429.5565 7.9543 1439.6167 15.3142 1443.3728 1.5485 1459.8038 14.6509 1475.2155 1.5068 1490.9363 10.2507 1503.7142 20.4298 1506.5702 1.0303 1510.8653 7.7996 1511.8252 45.2661 1513.1354 3.3349 1513.8609 22.2785 1516.1451 5.7726 1521.5081 6.0220 1530.4392 2.6920 1533.2843 10.0245 1541.7738 2.8648 1563.0241 1.9492 1589.8085 98.9883 1603.6453 111.0887 1626.8327 84.2364 1638.9585 69.6560 1679.7400 43.3801 1803.6240 218.5850 1826.7675 235.2027 2990.3938 30.8525 3002.1897 71.7447 3027.7046 46.4380 3044.5015 50.5768 3053.7289 10.3269 3062.8384 9.8929 3076.1605 18.3333 3078.4444 27.3128 3110.7654 7.3011 3123.6916 6.4755 3132.5485 21.5802 3143.5248 27.8312 3155.0555 16.9808 3169.4825 4.7708 3169.9935 10.1039 3190.0620 10.5090 3198.9990 3.6983 3215.2146 6.1854 3255.3827 2.6403 3255.9227 6.4432 > 0.16598 GHz 0.15614 GHz 0.11156 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$