NIST 07151401173D 1 1.00000 -928.72314 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 50 49 0 0 1 0 0 0 0 0999 V2000 -3.4752 -2.6248 2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 -2.0499 2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 -1.5579 2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 -2.0096 0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 -1.6801 2.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 -1.9965 2.9022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 -0.4775 1.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 2.2167 -2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 1.0155 -2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 0.4311 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9855 -0.7576 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3040 -1.4060 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3752 -2.4891 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2683 1.0909 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 0.2070 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 0.3535 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 -0.5278 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 -0.3809 1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 -1.0977 2.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 -1.2605 1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 -3.0590 3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 -3.4143 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4544 2.6074 -3.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 3.0336 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7701 1.9429 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 0.2312 -2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5695 1.3122 -2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 1.2174 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1104 0.1207 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5741 -1.5266 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9347 -0.4312 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5926 -0.6490 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3205 -2.0613 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5467 -2.9268 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0773 -3.2839 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 0.9630 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0005 2.1523 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 0.8480 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -0.8452 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 0.4498 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 1.4066 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7046 0.1108 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 -1.5807 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 -0.2822 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 0.6721 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 -0.6293 2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -0.0720 3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 -1.3750 3.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 -2.3162 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 -0.9995 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 12 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 1 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 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. > 2014-07-15 > U349322 > B3LYP/6-31G* > 2.6489 debye > -928.723138997 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.4046 0.0592 17.0542 0.2119 32.4366 0.2841 37.1700 0.4705 43.0801 1.2220 46.2282 0.1606 62.9159 0.5480 64.9998 1.6038 69.8109 0.0530 89.3255 0.4060 100.8627 0.4483 109.5183 0.0314 127.2459 0.3375 135.9433 0.1675 148.3050 0.2779 162.7151 0.1165 166.5460 0.5705 193.1323 3.6400 207.4873 2.5199 218.0133 2.6987 241.4720 0.7083 244.0552 0.1919 250.9782 0.0082 266.9463 1.8107 290.7867 3.2695 310.2691 4.6698 351.0169 7.7749 370.6453 0.9868 392.7278 7.6960 444.1005 0.3575 471.5321 4.9515 478.9002 5.9905 501.7945 0.2655 517.3508 3.0826 579.6565 9.4064 615.7004 12.1491 693.0417 6.6698 739.3017 4.3761 742.0796 1.3716 750.4329 1.0121 769.8947 3.7558 787.5294 4.4886 797.0545 1.9949 847.8738 4.2089 852.6497 8.0674 903.7776 5.4724 906.0651 1.8520 917.1978 9.1560 921.8574 0.6864 938.0124 5.9640 951.6778 6.9287 971.3103 5.8904 981.0126 5.0962 1000.6598 9.7925 1021.4755 5.6872 1029.0455 56.2159 1036.6515 3.1589 1039.7033 2.7408 1048.1313 36.0495 1063.3077 2.2041 1071.4543 13.4704 1077.0944 1.5736 1083.7669 6.4172 1086.3123 27.6729 1149.6788 21.8276 1154.4994 54.6900 1159.1474 65.7080 1184.4847 57.0560 1203.7720 326.2046 1205.7209 42.8361 1217.7203 173.2888 1247.8878 23.5371 1264.6821 1.8264 1265.9124 4.9344 1295.0942 19.6944 1296.0316 3.3364 1319.9483 74.6798 1324.9830 67.9248 1332.6142 1.2200 1336.0619 3.4076 1343.9893 0.8041 1351.3095 1.5072 1352.8263 7.0284 1356.4246 54.3340 1360.3644 152.5799 1364.9134 45.1437 1379.7253 17.4072 1402.6515 21.0831 1412.3209 4.6750 1419.0396 6.2478 1430.3410 0.0647 1434.5452 1.1065 1435.8709 9.1112 1443.1069 0.8203 1443.3001 1.1987 1444.0656 2.0458 1477.0169 24.4212 1504.9913 0.2309 1514.0434 4.4080 1515.2733 0.2664 1518.1700 4.6450 1518.6888 1.8474 1519.5359 2.8911 1521.5052 0.1361 1529.1597 5.2884 1529.8118 1.7579 1530.1968 2.0709 1530.7622 5.7603 1531.2837 3.2984 1538.6735 0.1512 1543.2676 4.8688 1544.6604 4.8956 1816.6538 252.7978 1830.9454 206.1629 3013.5946 1.0172 3016.0540 1.3266 3018.7017 12.2611 3022.5132 8.7555 3024.1318 7.0766 3029.7028 83.3708 3032.1724 52.9507 3035.4725 2.5297 3042.4953 20.4476 3042.5366 22.5887 3042.7284 30.3745 3048.6225 23.9411 3049.1370 27.1708 3056.4663 23.1857 3058.1219 1.2415 3063.3108 14.3552 3073.2775 74.7142 3084.3145 2.0224 3088.7627 26.4459 3093.2619 10.0165 3095.4018 47.6375 3099.9068 7.2454 3107.2114 69.5481 3108.8643 56.2791 3111.0129 52.4003 3112.1983 43.9834 3126.6357 39.0851 3140.3474 18.0189 3146.0614 22.6640 3150.3924 1.7080 > 0.41377 GHz 0.10397 GHz 0.08667 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$