NIST 07021513093D 1 1.00000 -1007.32365 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 56 55 0 0 0 0 0 0 0 0999 V2000 2.4253 -2.6806 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 -2.2301 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -2.5143 0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 -1.5708 0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1322 -1.1735 2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 -0.2553 2.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2696 1.0620 1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4615 1.9816 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4252 3.2913 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 4.2162 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 5.5210 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7730 6.4401 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 -3.3335 -1.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 -2.3898 -2.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 -1.5706 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 -2.4366 -1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -1.5951 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 -2.4486 -1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 -1.6202 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9938 -2.4717 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2741 -1.6471 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5418 -2.5051 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -0.6787 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 -2.0815 2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -0.0490 3.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 -0.7952 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 1.5922 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 0.8378 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3960 1.4461 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 2.2097 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 3.8266 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 3.0585 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5524 3.6808 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 4.4539 2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6453 6.0565 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 5.2827 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7150 7.3633 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7208 5.9466 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8154 6.7220 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 -0.9340 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 -0.9265 -2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 -3.0885 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 -3.0818 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 -0.9634 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 -0.9068 -2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -3.0700 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3422 -3.1483 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -1.0114 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 -0.9072 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 -3.0742 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9038 -3.1912 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1902 -1.0502 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3616 -0.9242 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4373 -1.8876 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6732 -3.0861 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4989 -3.2156 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 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 > 20760-45-6 > B3LYP/6-31G* > 4.1094 debye > -1007.32365233 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 5.5712 0.0703 13.8344 0.1659 16.9573 0.2538 32.9231 0.4602 34.7848 0.6837 41.3580 0.2311 41.8646 1.0851 53.4719 0.4114 64.9985 0.3053 74.6265 0.5484 77.0009 0.1717 97.5455 0.0298 100.7932 0.0931 104.3310 0.1966 126.3298 0.9524 135.7143 0.7615 149.7772 0.0374 155.0808 0.0499 157.2071 0.1904 168.3441 0.6282 171.4997 0.6200 209.8286 1.5518 211.4399 0.5357 229.4215 0.5762 251.8378 0.0233 254.0198 0.0112 265.9035 9.2567 298.2114 2.2663 308.5163 11.4741 319.1598 4.2326 367.3067 7.7608 392.6623 0.1852 400.4893 7.7273 435.2451 0.2519 460.2241 0.2280 472.0639 0.4005 501.1879 3.8587 518.4093 4.4480 666.1298 13.1711 711.7675 26.6059 737.8388 5.1416 738.8100 4.9877 744.3218 1.1326 745.1184 0.8734 764.1155 5.8541 771.3453 0.5879 802.4280 10.7246 813.5649 2.6025 828.5684 1.9082 874.4636 7.2468 882.1660 0.7150 893.3057 3.2109 902.7748 2.5080 905.8388 1.4365 911.6210 3.2042 964.4939 4.5540 966.8671 7.6755 1003.7018 0.4079 1009.0939 1.4941 1015.0061 11.0978 1026.5980 4.5252 1038.4820 2.5860 1043.2130 7.9381 1048.5570 13.9221 1057.0646 35.8272 1065.1279 4.0269 1071.2682 0.6605 1072.5368 2.0424 1073.7579 1.1044 1077.7299 28.1387 1086.4823 3.1556 1094.6410 1.8979 1150.0680 23.2215 1151.3246 3.3843 1176.2902 389.7636 1191.2424 37.6333 1222.2822 168.3761 1234.8598 0.7854 1246.0286 179.3043 1252.0631 4.0976 1254.0034 3.8611 1278.6929 2.3193 1283.3227 79.0089 1291.2687 6.3245 1304.0622 2.1996 1318.0871 43.0480 1321.9814 0.5115 1330.5530 3.0538 1339.7135 1.4444 1340.8480 21.1339 1342.0837 3.0213 1349.6663 0.7593 1350.0949 23.3715 1352.9470 0.6245 1353.5158 2.8330 1354.1852 2.7288 1367.7187 60.5783 1374.0432 4.4832 1398.6642 3.4440 1410.8646 1.2775 1423.1251 6.6199 1425.8300 8.5864 1426.9549 0.5454 1428.6002 3.8074 1432.1779 0.9213 1441.7369 3.2937 1441.9262 1.6791 1443.0582 3.0810 1506.3685 2.8668 1513.0356 0.1112 1513.4065 0.8233 1514.3152 0.1539 1515.3394 0.1138 1517.5931 0.3873 1520.3944 0.5199 1521.2877 5.5250 1528.4348 1.8508 1529.0909 1.4978 1530.3846 5.5856 1530.6709 5.6535 1531.6816 7.1632 1536.0089 1.5666 1538.4327 0.2080 1541.8134 0.3904 1544.6525 4.0348 1544.8765 6.2445 1804.8130 336.7857 1840.8210 335.8809 3010.9503 0.7707 3011.8801 0.4980 3012.8639 0.1977 3013.9507 3.6165 3015.3141 2.3239 3017.9078 3.7065 3022.8966 14.6266 3023.6949 4.8218 3028.5670 89.7243 3028.9172 124.0430 3032.8035 4.3488 3033.1707 9.2916 3038.7095 1.9116 3039.9537 10.4018 3041.7634 31.0852 3042.0228 63.9420 3042.0596 16.2803 3046.5144 1.5179 3054.0998 18.1949 3054.9864 5.6407 3062.8980 0.8877 3067.1046 16.4813 3071.7523 51.1392 3075.3515 119.3638 3077.2651 17.4553 3079.7774 34.1606 3091.8610 81.9895 3102.9814 7.1483 3106.3579 67.6284 3106.8272 68.8312 3111.2850 39.4445 3111.3539 48.3012 3123.6849 29.4328 3131.5131 45.8062 > 0.31523 GHz 0.05793 GHz 0.05291 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$