NIST 07281403223D 1 1.00000 -923.88598 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 42 0 0 1 0 0 0 0 0999 V2000 -1.2033 -2.5813 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -3.3030 3.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -1.7466 1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -2.8475 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -3.2309 3.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 -1.6948 2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 -0.8093 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -2.4317 3.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 -0.3317 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 -0.4675 -0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -0.9788 -2.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 0.2842 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 0.7349 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -3.0705 -0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -2.8941 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 2.3777 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 2.0518 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 3.2231 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -2.0038 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 -3.2341 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5594 -3.9386 3.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 -3.8040 4.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2356 -1.0552 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5378 -2.3743 3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 -1.2296 -3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -0.8297 -2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 -1.8383 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 0.1433 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 1.1095 -3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 0.8589 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5252 3.3040 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 1.5845 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 2.5220 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 1.9207 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 4.1617 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 3.1093 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 3.3315 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -2.2741 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -1.5935 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 -1.2315 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -3.6648 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -3.9941 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 4 14 2 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 3 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 6 2 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 6 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 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. > 2014-07-28 > U356905 > B3LYP/6-31G* > 3.0342 debye > -923.885983470 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.3402 0.0942 33.3431 0.3032 47.1161 1.3604 51.2209 0.3359 57.2339 0.5826 77.0870 0.0697 89.7615 0.6611 101.6445 0.2589 124.2207 1.7322 134.8454 2.2185 140.3392 0.8605 178.4775 1.3134 196.9183 3.4341 210.2956 0.5339 223.0213 0.3247 225.4175 0.4305 235.9859 1.9075 253.7243 1.5290 272.7403 0.4125 304.8395 1.5738 329.0524 9.2372 349.7404 0.9787 361.2469 2.6527 383.1166 7.0580 391.4086 2.8154 422.3022 1.0088 433.9908 0.9719 458.9459 5.3798 485.7841 4.0099 512.3992 0.4951 560.8633 1.8551 562.6097 6.5071 661.8917 3.7418 706.3281 1.0186 716.1447 5.7160 747.0364 63.1397 772.3528 2.3184 793.5954 8.9908 800.2328 11.1461 807.0877 4.8302 820.2858 11.3654 863.3235 2.3626 876.1379 11.8711 886.3825 4.7027 895.8236 1.5973 909.9709 1.3601 942.4900 14.5648 949.6337 30.6832 967.8172 11.8170 973.6168 2.3987 981.1041 1.7470 1000.9848 0.7858 1031.0531 9.3740 1050.9006 1.6564 1071.2477 20.1659 1083.6775 8.0332 1095.9949 81.6325 1130.1672 24.5095 1140.0438 48.0944 1153.2474 92.2305 1159.5514 57.5993 1163.5006 115.7253 1198.3689 0.3441 1200.3738 1.9237 1206.4917 9.6646 1211.7766 28.8842 1283.2337 185.7159 1298.4410 63.9814 1300.6826 351.9655 1311.6483 206.6227 1335.8887 30.5548 1344.0354 19.8372 1354.9502 29.6990 1372.8152 14.8089 1386.5804 15.1072 1416.5343 0.7239 1420.2885 9.2252 1423.7714 11.3045 1431.5110 5.3549 1443.9752 6.0642 1450.4559 2.0747 1451.4264 4.8452 1487.7520 7.2455 1513.5368 6.7518 1515.3409 7.0159 1517.8262 3.2552 1519.3202 0.6586 1523.6735 1.6651 1530.4518 4.7837 1531.5036 8.9702 1535.1882 4.1333 1536.0816 7.0045 1540.8950 14.1255 1542.7025 16.3400 1630.7240 8.5794 1653.2306 14.1849 1785.2924 198.6118 1805.6282 202.3232 3039.5522 17.9343 3043.4809 5.8805 3044.2108 32.5299 3048.3462 38.7863 3061.3321 15.9977 3068.3275 32.5446 3078.9227 9.5082 3093.0878 30.0898 3101.0128 31.0664 3102.0346 3.1918 3112.1654 61.9114 3127.3602 27.9406 3127.5132 40.5279 3131.6668 11.0845 3136.6408 31.5893 3139.5705 7.7041 3158.0441 10.9535 3159.0108 27.6589 3193.5896 2.6956 3208.4476 18.3913 3225.0200 8.2111 3229.7011 5.9411 > 0.40121 GHz 0.27231 GHz 0.20016 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$