NIST 07031503463D 1 1.00000 -2416.85320 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 65 68 0 0 1 0 0 0 0 0999 V2000 0.3161 0.6727 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 -0.2847 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -0.6529 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 1.2348 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 0.8723 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 -0.0902 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 -0.5347 2.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3173 -0.1310 2.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 1.4717 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 1.3312 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 3.5036 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 2.9256 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9311 3.3719 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 1.8748 1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 1.8013 3.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9096 2.7524 2.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4621 3.5624 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 4.3204 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -0.8425 0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6035 0.9534 -1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9241 4.9334 1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0269 5.7803 2.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 1.9119 -2.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7838 5.5992 3.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5069 7.1512 2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4448 7.8515 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 1.9201 2.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2637 2.5050 2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5057 3.6575 2.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3598 1.4676 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4681 0.3100 3.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 7.2266 -0.0463 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 9.1234 0.9047 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 7.8320 1.7634 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7673 7.9626 3.0585 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6334 6.9992 1.2748 F 0 0 0 0 0 0 0 0 0 0 0 0 12.5851 -0.3942 3.0668 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5056 0.8176 4.5254 F 0 0 0 0 0 0 0 0 0 0 0 0 10.4160 -0.5124 3.1833 F 0 0 0 0 0 0 0 0 0 0 0 0 11.1000 0.9302 1.0376 F 0 0 0 0 0 0 0 0 0 0 0 0 12.5511 2.0959 2.2204 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -1.3967 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 1.9634 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 -0.0962 3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -1.6215 2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 -0.2855 3.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -0.7738 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 0.8653 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 1.9329 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 4.5518 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0355 2.9568 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 2.9689 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 3.5605 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.3130 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 0.7979 3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 2.1575 4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1928 3.3879 3.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9302 3.0934 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 4.1011 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 4.2742 3.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 5.3564 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -0.4489 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 1.9844 -3.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 2.8938 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 1.5945 -3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 4 1 0 0 0 0 2 19 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 9 1 0 0 0 0 6 5 1 0 0 0 0 6 3 2 0 0 0 0 7 6 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 7 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 12 1 0 0 0 0 9 48 1 6 0 0 0 10 9 1 0 0 0 0 10 14 1 0 0 0 0 10 8 1 0 0 0 0 10 49 1 1 0 0 0 11 13 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 11 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 1 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 6 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 27 1 0 0 0 0 16 15 1 0 0 0 0 16 57 1 1 0 0 0 17 21 1 0 0 0 0 17 16 1 0 0 0 0 17 58 1 6 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 40 1 0 0 0 0 30 41 1 0 0 0 0 31 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 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. > 2015-07-03 > R537132 > B3LYP/6-31G* > 4.9135 debye > -2416.85320443 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.0374 0.0364 13.5463 0.0041 15.7522 0.0164 22.7257 0.1755 25.4610 0.2226 29.4907 1.1021 35.1526 0.0482 41.7751 0.7976 53.3102 0.8008 57.6605 0.9063 61.9485 1.0923 79.8412 0.4531 82.2250 1.0131 97.3420 1.3079 110.0855 0.3352 121.7635 0.9724 127.3991 0.6606 148.4002 0.4028 153.6462 0.4907 155.6741 0.0333 168.1796 2.2273 196.7139 1.3956 202.0364 0.0914 212.9108 2.8695 215.9610 1.7504 221.2159 0.1304 234.2171 1.2247 251.0444 0.3165 254.9923 0.6497 264.8932 1.0684 275.8728 7.4307 278.4056 7.2025 285.8325 1.4979 304.7042 0.4852 308.2482 3.8105 316.0532 4.2524 321.8156 0.3435 330.7565 0.6557 345.5949 6.5995 355.0635 3.3717 357.6936 0.2780 361.9433 4.8940 371.7816 0.5746 378.2243 1.6384 379.6187 0.2454 398.5643 4.7137 409.6742 0.3787 421.3153 1.4199 430.9442 0.2788 446.3144 54.7542 458.2852 10.1164 467.4921 50.7293 472.0631 0.5048 485.9133 0.9286 496.1521 4.9596 503.7392 4.0906 516.8652 3.0692 532.9722 4.4007 533.6900 7.9832 544.6016 0.4729 565.0893 1.6059 576.5548 13.8093 580.3143 5.0266 585.4951 2.4456 611.7359 3.7768 617.4404 9.2410 625.2679 8.3340 649.5691 6.4096 663.4291 1.2252 677.5282 11.1888 702.3668 1.1106 721.7925 5.1851 735.2410 80.3027 740.0856 1.1163 752.5646 2.9144 759.3287 1.1635 767.3812 0.7384 786.6522 16.7775 817.1575 9.8902 822.0313 30.0171 850.8438 26.8381 856.9644 11.3986 857.5187 7.9796 870.7383 10.0220 877.9411 21.9141 889.4329 12.2542 901.9756 20.8106 937.5644 6.6878 948.1529 14.3235 975.0395 8.9584 975.2925 8.4096 998.7947 12.4344 1010.0703 2.5622 1024.9944 27.6389 1037.6547 24.1118 1046.4244 284.7383 1054.3374 53.8499 1055.3304 11.5625 1062.1619 15.2955 1069.6805 8.3109 1076.5836 10.6732 1091.5755 2.0713 1121.9309 8.3335 1137.7940 19.9197 1142.0298 9.6758 1162.0717 44.1000 1169.2652 83.9560 1173.4317 86.2244 1179.7294 364.4929 1184.3948 68.8829 1185.3042 0.6865 1204.4244 21.8691 1211.5172 22.5175 1215.1248 2.2999 1225.4488 78.9433 1226.2741 179.2591 1230.6832 39.7890 1238.9319 45.1099 1239.4119 201.3628 1246.1010 230.2025 1247.4525 130.0221 1250.4248 88.9462 1252.8085 228.7312 1269.9947 37.5418 1278.5214 46.9667 1283.7874 45.0413 1297.8001 8.0341 1301.7968 74.7023 1308.3261 176.7181 1311.7279 50.3529 1319.1523 299.0147 1325.4583 275.5039 1329.8299 98.3031 1337.6325 32.9038 1345.1435 12.7079 1352.9886 6.9332 1358.1679 40.5981 1367.4118 74.2224 1376.1374 45.2145 1378.3989 9.3751 1387.4518 7.1280 1391.4568 2.7381 1396.2859 3.1029 1404.6631 18.6392 1409.5514 14.9775 1418.6018 32.0082 1431.8701 1.8848 1447.8039 1.2181 1456.9078 15.7848 1482.6287 3.5238 1502.6912 21.1594 1511.2652 2.0670 1511.9815 4.2634 1517.5371 6.8868 1519.7421 12.6065 1526.1378 0.9577 1527.4809 2.0759 1535.5692 62.8569 1540.4833 7.8189 1551.2529 3.3715 1566.1617 243.6088 1644.6094 39.2752 1679.5500 10.2255 1853.8333 126.0585 1858.5331 317.4491 2956.6730 14.4109 2976.6580 13.9921 3011.5150 26.0316 3018.6863 4.6177 3024.1904 23.2512 3029.3108 46.7797 3032.7830 46.4698 3051.9594 19.9152 3064.9811 38.5266 3074.5655 22.5080 3077.2024 23.9678 3079.6950 26.5949 3084.7769 17.0281 3089.3283 33.6767 3091.4981 49.8741 3098.0713 17.4399 3134.9035 13.8663 3144.1180 16.1313 3159.1973 28.9455 3160.9552 19.7478 3194.9285 10.1218 3199.4512 0.5992 3232.6355 9.8163 3705.7970 94.3759 > 0.09509 GHz 0.04425 GHz 0.03270 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$