NIST 07021503433D 1 1.00000 -964.68253 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 48 0 0 0 0 0 0 0 0999 V2000 5.1525 4.2289 2.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 5.1865 2.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 2.9829 2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 4.6491 2.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1416 4.7156 3.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8808 3.5819 3.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 5.5259 5.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7484 2.4093 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8656 2.6573 2.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0863 1.8320 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 6.3433 2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 5.9675 2.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 5.4139 3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 4.1043 3.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 3.7292 3.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 6.4103 7.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3483 5.6523 5.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2174 7.0643 7.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 6.9558 6.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0226 6.2029 5.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6681 0.8194 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5377 1.5979 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3781 0.2567 1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9446 0.4812 3.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8152 1.2610 3.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9449 5.1870 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 6.2094 2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 2.3500 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5524 3.3272 4.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8197 1.5773 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 7.3645 2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 6.7008 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 5.7091 3.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 3.3755 3.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 2.7181 3.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2959 6.4997 7.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2623 5.1784 5.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 7.6571 8.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1382 7.4570 7.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 6.1170 5.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9998 0.6613 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0061 2.0535 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2610 -0.3479 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4833 0.0415 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4806 1.3993 4.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 1 2 0 0 0 0 3 28 1 0 0 0 0 4 15 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 20 2 0 0 0 0 8 3 1 0 0 0 0 8 30 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 4 1 0 0 0 0 12 32 1 0 0 0 0 13 11 1 0 0 0 0 13 33 1 0 0 0 0 14 13 2 0 0 0 0 14 34 1 0 0 0 0 15 14 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 7 1 0 0 0 0 17 37 1 0 0 0 0 18 16 1 0 0 0 0 18 38 1 0 0 0 0 19 18 2 0 0 0 0 19 39 1 0 0 0 0 20 19 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 10 2 0 0 0 0 22 42 1 0 0 0 0 23 21 2 0 0 0 0 23 43 1 0 0 0 0 24 23 1 0 0 0 0 24 44 1 0 0 0 0 25 24 2 0 0 0 0 25 45 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 > 17760-68-8 > B3LYP/6-31G* > 0.5571 debye > -964.682532772 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.6782 0.0786 36.0948 0.1053 44.3625 0.0973 51.6253 0.0175 58.6819 0.0630 62.1256 0.1010 97.3433 0.3280 132.9273 0.0690 141.0408 0.1670 187.6447 0.0903 209.6257 0.4819 228.0775 0.0888 242.6629 0.5333 268.4906 0.3091 321.1619 0.1692 339.0137 0.4063 369.3633 1.1380 416.8515 0.5539 417.9933 0.1091 419.0965 0.4824 425.4502 0.3795 442.3833 0.7118 466.2462 6.3570 494.9092 1.0216 504.6669 1.7955 552.5645 7.3305 569.3155 10.8237 588.5328 3.9402 613.6707 0.7223 632.9618 0.5770 634.6226 0.2168 636.6452 0.1755 658.7401 1.6934 662.8123 0.7288 709.6065 11.9128 712.4744 22.6803 712.7003 25.3114 715.0591 7.2811 770.0357 52.0634 772.1171 34.3426 778.9914 2.8777 787.6619 14.1116 821.1345 16.8850 858.1038 0.3930 858.7160 0.8531 860.9889 0.7907 869.6927 14.6452 892.6110 7.3198 915.4620 4.3930 926.7690 2.5087 930.0473 0.8034 931.8606 0.4240 948.5340 0.9393 960.5815 0.5623 968.7514 0.8303 970.2711 0.7623 971.7569 0.2921 993.9071 0.1332 994.4293 0.0492 996.7276 0.2431 1014.5393 0.5554 1015.4384 1.3247 1015.8398 0.6591 1018.2674 2.4350 1037.2751 0.1308 1045.6413 5.5102 1062.4110 2.6886 1065.6750 2.6979 1071.6804 0.3620 1112.7723 2.9996 1115.9480 3.7467 1118.4241 2.6206 1163.8286 3.4590 1193.2359 0.0446 1193.8002 0.0042 1193.8184 0.0245 1217.4420 2.5843 1218.7901 1.9755 1222.4916 0.3681 1229.0605 1.0453 1269.4259 2.9038 1302.0169 0.6791 1324.0934 1.5557 1328.0801 0.6112 1330.8792 0.7427 1331.3194 1.6160 1351.3707 4.1472 1365.1785 0.6427 1368.8362 1.6454 1371.8829 0.0790 1379.0327 6.4860 1392.6568 11.6962 1422.2743 7.3253 1488.6216 2.7506 1490.9971 2.9706 1495.9468 6.7225 1512.2099 12.5612 1542.0936 11.7125 1543.4231 17.5075 1544.8144 15.2319 1557.1662 7.5104 1626.9985 4.5033 1630.5651 2.6513 1633.3032 0.8204 1654.4098 1.0849 1658.0412 11.7695 1659.9376 9.7955 1660.8148 3.2638 1670.6271 16.2139 3029.7949 21.4225 3139.4634 14.2971 3160.0099 31.2367 3174.8334 24.5359 3179.3156 6.9808 3180.2079 3.3913 3181.6996 3.2751 3183.2525 3.6215 3187.5595 2.3384 3189.0366 3.4943 3189.3200 5.0980 3198.1210 30.5013 3200.2164 18.0742 3200.6935 26.7863 3203.5943 29.7310 3206.2599 17.0052 3206.8821 32.7438 3211.0317 29.7723 3211.8596 19.6880 3212.9655 17.5439 > 0.29693 GHz 0.13770 GHz 0.09995 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$