NIST 07021513133D 1 1.00000 -704.19176 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 49 48 0 0 0 0 0 0 0 0999 V2000 4.9395 1.7087 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 0.9140 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 -0.5862 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3489 -1.0631 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6824 -0.6893 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0706 -1.1665 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4143 -0.7856 2.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8034 -1.2654 2.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1444 -0.8798 4.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 1.3130 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4479 -1.3756 4.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 1.6899 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 1.3335 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 1.7199 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 1.3481 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 1.7421 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 1.3618 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 2.7816 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5951 1.3944 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 -1.0125 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 -1.0023 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4054 -2.1544 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1158 -0.6450 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6128 0.4005 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9193 -1.1172 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1356 -2.2589 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8321 -0.7473 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3513 0.3072 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6522 -1.2031 3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 -2.3575 2.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5732 -0.8481 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1034 0.2171 4.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3947 -1.3045 5.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 0.2378 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8898 1.8203 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6623 -1.1275 5.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 2.7685 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 1.1855 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 0.2528 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 1.8288 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 2.8027 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 1.2349 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 0.2641 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 1.8275 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 2.8259 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 1.2659 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 1.6556 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 0.2791 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7803 1.8510 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 9 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 1 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 7 28 1 0 7 29 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 34 1 0 10 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 17 49 1 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 > R78474 > B3LYP/6-31G* > 1.5504 debye > -704.191763504 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.2792 0.0222 18.6006 0.2471 31.1839 0.0792 36.5987 2.7247 44.3673 1.2662 53.5637 0.3458 66.9584 0.2020 76.2706 0.6695 90.7296 0.1226 102.7489 0.9309 110.9864 2.3818 133.8872 0.1636 137.4643 0.2697 155.1150 0.0163 160.9186 1.6090 172.5126 0.1254 192.5472 1.1811 230.6342 0.0369 249.1131 0.3914 252.4777 0.0094 263.2062 0.2684 282.0470 120.0490 316.4057 0.4189 332.9808 1.2795 368.7558 5.6057 429.2507 0.1571 462.9250 0.6098 472.0062 3.0643 500.1695 8.8783 533.9654 1.5653 587.6783 5.2278 737.4052 4.8182 739.5320 5.1747 744.3020 0.8279 750.1838 14.5308 764.5595 9.4795 776.7985 0.6162 803.7851 0.9409 842.9200 0.1741 863.8965 4.0690 882.3854 2.1503 904.9969 1.5541 930.2727 1.7148 941.5682 0.0589 982.2689 0.2697 996.2192 2.3969 1004.3356 3.6358 1013.8078 3.3102 1021.0861 6.7414 1023.6872 0.5096 1036.3142 0.2837 1041.1958 7.8348 1046.4150 1.7295 1061.6784 14.1785 1068.2033 0.2847 1070.4043 46.7535 1075.1378 2.1658 1079.6773 12.8708 1083.5144 20.9623 1103.9172 5.3218 1126.1703 1.3480 1145.1054 1.4094 1191.8635 1.1267 1209.8246 1.2623 1221.5354 5.9093 1233.1109 0.5207 1249.8777 20.9705 1252.7204 1.6861 1267.5967 11.4652 1278.6824 0.3817 1294.1820 12.7355 1303.0463 1.8117 1309.6826 1.4189 1317.8317 0.5098 1324.0313 0.7457 1333.2444 0.8686 1336.6497 17.4430 1338.7365 0.1395 1347.5133 0.2199 1348.6959 0.7779 1349.0619 2.8869 1351.4155 0.2100 1355.4947 3.9287 1373.5333 4.5252 1385.1033 0.2803 1396.4545 0.7613 1419.3001 0.6109 1419.8195 9.8629 1425.5334 0.7100 1427.8403 1.9388 1441.6974 0.9760 1456.9532 7.6529 1481.3901 11.8606 1506.4163 1.5540 1513.4161 1.9681 1514.0787 0.4117 1515.5920 0.0057 1516.1219 0.0277 1517.0178 0.5723 1521.1178 1.4403 1521.8662 0.4888 1529.8137 0.8709 1530.1268 5.7348 1531.3108 0.0734 1538.4129 0.3993 1541.8796 3.4684 1544.6625 4.0935 1558.9328 3.3839 1741.6402 0.6435 2974.6651 53.5722 2998.8067 59.5611 3009.2809 9.7179 3010.6892 1.1552 3011.8588 11.4841 3012.2937 6.5448 3013.5963 4.2356 3015.5269 8.6564 3017.4235 8.4349 3021.1206 11.5967 3025.1761 0.8017 3027.7480 92.8438 3029.0505 141.8355 3031.0066 9.0156 3035.7667 3.4304 3037.2022 5.2262 3041.3840 43.1518 3043.8527 56.5709 3046.4642 9.5676 3050.3584 2.4824 3055.7635 6.6671 3062.6398 4.0537 3071.7228 30.2238 3074.6610 106.1868 3080.6500 35.6966 3088.7563 89.3267 3093.2193 83.0212 3105.8219 69.5362 3110.5944 45.8446 3117.4881 17.1892 3142.0922 58.2205 3751.5072 9.4276 > 0.74842 GHz 0.07682 GHz 0.07189 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$