NIST 07021513153D 1 1.00000 -589.67552 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 44 0 0 0 0 0 0 0 0999 V2000 1.5646 -0.3145 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 0.5220 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 2.0070 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 2.8815 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 4.3626 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 5.2356 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 6.7180 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 7.5885 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 9.0715 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8518 9.9402 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 11.4234 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8711 12.2911 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6277 13.7707 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 -1.3586 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -1.9823 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -0.0048 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 0.4551 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 0.1344 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 2.0871 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 2.3911 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 2.7886 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 2.4969 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 4.4551 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 4.7486 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 5.1398 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 4.8507 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 6.8138 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 7.1039 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2184 7.4913 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6293 7.2026 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 9.1687 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 9.4582 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 9.8428 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6441 9.5529 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2309 11.5220 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 11.8121 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2544 12.1933 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6623 11.9028 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5424 14.3622 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2795 13.9051 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8648 14.1967 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -1.8329 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -3.0366 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 -1.4758 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -1.9707 2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 8 9 1 0 4 5 1 0 9 10 1 0 2 3 1 0 10 11 1 0 5 6 1 0 11 12 1 0 1 2 1 0 12 13 1 0 6 7 1 0 1 14 2 0 3 4 1 0 14 15 1 0 1 16 1 0 2 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 4 21 1 0 4 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 8 30 1 0 9 31 1 0 9 32 1 0 10 33 1 0 10 34 1 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 13 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 15 45 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 > R97933 > B3LYP/6-31G* > 0.2113 debye > -589.675519503 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.3484 0.0022 25.6952 0.0102 34.8638 0.0228 38.3413 0.0009 58.9600 0.0355 68.4510 0.0028 79.5904 0.0033 97.5942 0.0381 108.0916 0.0021 129.1651 0.1582 137.6077 0.0038 142.3828 0.0055 149.1184 0.1381 164.5214 0.0049 166.0870 0.0048 170.3046 0.0031 218.1547 0.0201 250.4616 0.0011 276.0072 0.0668 296.7439 0.0106 338.0120 0.0201 384.5970 0.0309 436.0352 0.0192 464.6601 0.3386 504.9017 0.4721 515.4441 0.3874 581.9009 8.4246 726.8735 28.0529 737.7224 0.9306 737.9188 5.9673 740.4253 1.7092 749.9927 0.4639 771.0844 0.4708 806.0295 0.7608 851.1038 0.4107 897.9530 1.3143 904.3551 1.4108 918.4258 0.9849 963.6368 1.3362 983.8352 3.2686 996.2932 0.4667 1003.5388 3.5610 1013.8254 0.1622 1017.6410 0.2732 1030.0324 2.8920 1043.8771 0.4362 1050.6516 1.0623 1061.0249 0.0786 1066.1813 0.6876 1073.6041 0.0309 1075.3460 0.1068 1075.7641 0.4859 1076.6700 0.1297 1090.0691 0.3856 1108.8650 1.5628 1150.9428 1.4124 1187.0271 0.7119 1223.5265 0.1247 1232.7449 4.8235 1246.2411 0.0887 1263.0167 0.1818 1274.3648 0.1103 1293.6298 1.4461 1300.7888 0.6456 1312.1143 1.0273 1325.6334 0.1379 1326.9483 0.0114 1338.1037 0.0180 1340.7664 0.6099 1345.9119 0.0075 1348.9748 0.0545 1354.2170 0.0203 1355.0199 1.2811 1355.5370 0.7744 1381.5205 0.2967 1402.6662 1.3101 1417.7568 0.3188 1424.3899 0.1181 1426.6094 0.0377 1427.3943 0.6139 1433.2595 4.7713 1440.7219 0.9827 1459.0619 9.6173 1509.8863 0.0773 1512.2585 0.0812 1512.7603 0.0518 1514.1537 3.0230 1514.9763 1.4463 1516.0207 0.0143 1517.2337 0.1987 1520.7306 0.9731 1524.3356 1.1400 1528.3126 2.0840 1529.9278 5.6913 1533.7121 0.1361 1538.8222 1.5459 1542.8975 0.0402 1545.5536 5.6887 1749.2995 1.5351 3007.8467 9.4730 3008.6872 1.3490 3009.3121 4.0081 3010.8865 0.1840 3011.4404 3.7848 3013.6715 1.1756 3014.6532 5.2525 3019.3468 0.1852 3023.9985 3.7808 3027.4005 1.0492 3029.0205 292.2016 3029.9352 0.2993 3030.4185 4.2787 3032.2560 6.1258 3033.3345 31.2697 3036.1361 3.6840 3041.2020 43.8759 3042.3513 2.1521 3050.3341 1.8575 3058.1971 2.9486 3065.1043 9.6039 3071.3809 2.0588 3074.8848 24.7386 3076.8882 229.2431 3086.3608 94.3181 3105.8623 70.1019 3110.3048 45.7915 3123.9776 11.7686 3134.2637 11.8503 3153.0549 70.1311 > 3.64100 GHz 0.08148 GHz 0.08122 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$