NIST 08041401043D 1 1.00000 -927.49468 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 47 0 0 1 0 0 0 0 0999 V2000 -2.1748 2.8365 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 3.7990 -0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 1.5462 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 3.0033 2.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 5.2436 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 6.4444 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 0.4420 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 7.1068 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -0.8485 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 -1.8241 1.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 -1.0112 -0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 6.1271 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1763 5.1777 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 5.1340 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 -6.6524 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 -6.4243 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -5.0030 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0873 -4.7700 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 -3.3434 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -3.1473 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 1.5220 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 4.7523 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 5.5701 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 4.4906 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 7.1882 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 0.4648 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 7.9859 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 7.4359 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 6.4149 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 7.0703 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 5.7652 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5098 6.1608 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6127 4.9968 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 4.4233 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 5.2918 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7915 -7.6758 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 -5.9679 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 -6.4850 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 -7.1481 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 -6.6303 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 -4.2782 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 -4.7939 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -5.4918 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 -4.9837 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -2.6207 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 -3.1180 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -3.8246 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -3.3006 -0.1677 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 4 2 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 3 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 20 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 1 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 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. > 2014-08-04 > U348320 > B3LYP/6-31G* > 0.3852 debye > -927.494679815 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.7614 0.2315 18.0898 0.0188 22.8690 0.0785 31.5485 0.4513 41.4052 0.2764 50.4259 0.0271 60.4507 0.6220 64.4410 1.1270 85.9404 0.8361 103.0146 0.1841 115.2410 0.1792 131.3040 0.0818 142.4432 0.0662 155.6796 1.4360 166.3781 0.2721 184.5919 4.2685 196.8160 2.5336 224.1114 0.1101 244.2312 0.1021 246.3497 0.4352 248.3034 0.0523 270.2513 1.4675 272.9369 0.4274 281.5266 11.1608 292.3475 1.8981 319.5139 9.0240 358.2733 4.3933 368.8152 7.9656 398.8955 0.3232 415.8415 6.4680 435.1207 0.9482 454.8754 8.2091 497.1490 1.9046 562.4541 3.4850 583.1079 9.9431 655.3742 0.2841 683.5021 17.5646 740.8125 4.4148 754.9729 1.8390 769.1338 0.5713 776.8109 26.0420 787.2958 0.1278 814.4498 0.8070 838.1229 6.6996 896.5928 3.0032 903.3164 4.3687 905.6650 0.4239 919.5224 3.2272 920.9938 9.5060 943.9262 1.0925 947.6157 4.9650 980.3013 0.0283 991.5393 3.4778 1004.7361 4.8777 1008.7911 25.0371 1023.4383 3.6916 1032.7211 30.1755 1038.5979 30.2459 1040.6308 44.5956 1051.6242 7.0876 1064.5781 14.6217 1074.8186 0.3706 1076.8238 27.3025 1147.6550 59.3015 1148.2085 2.7189 1154.7379 161.3842 1183.7338 484.6962 1192.1910 6.2831 1213.2592 18.7467 1222.1780 3.6108 1237.9329 3.4591 1256.4935 5.7806 1271.6310 1.3603 1292.7799 4.2344 1309.4558 1.3749 1326.1874 775.0665 1335.9268 1.4569 1340.1544 170.9772 1342.5966 12.2923 1344.3199 30.7554 1348.6731 13.5957 1355.5029 22.9394 1376.3985 15.7622 1391.1692 2.9960 1400.1735 4.2649 1404.8555 26.0189 1426.4546 1.8310 1428.1503 3.6663 1433.2709 5.6133 1435.8560 8.1500 1440.3744 6.5314 1441.7828 2.8632 1455.7162 6.1792 1500.6618 1.7604 1513.2595 6.4529 1516.0999 1.3176 1516.5940 0.5551 1517.3758 2.6285 1518.4632 2.0357 1525.7980 1.5005 1529.5231 3.1229 1529.7507 5.9823 1533.8245 5.3218 1536.2568 0.6115 1537.1343 11.9651 1541.4615 5.3870 1543.7431 4.8522 1726.3258 0.0391 1790.3914 291.7410 1801.1429 21.0332 3010.5014 22.3239 3015.0110 1.5616 3018.5505 7.0431 3029.0756 62.9865 3036.9780 35.5749 3038.4229 0.9367 3041.2901 28.3391 3042.2597 36.1844 3047.8547 16.5039 3050.9288 14.8326 3051.9470 12.9514 3058.9732 21.7396 3070.4363 47.9963 3072.6979 18.3913 3086.7505 35.0626 3095.7968 31.8405 3102.6623 27.8438 3107.1601 68.7224 3107.3234 23.7330 3110.3524 7.6740 3112.2900 45.2404 3112.9416 61.8670 3126.9154 40.1572 3129.7462 38.9829 3143.7224 24.3859 3147.6171 17.4589 3225.8873 0.0102 3228.3687 0.0356 > 0.67399 GHz 0.07743 GHz 0.07222 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$