NIST 06101516093D 1 1.00000 -1209.73854 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 55 55 0 0 0 0 0 0 0 0999 V2000 2.4292 -3.2716 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -3.6818 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -2.8427 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -3.6657 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3244 -2.8225 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -3.2463 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 -2.4985 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -3.2986 -2.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 -1.2317 -1.3006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -3.3987 -2.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -0.0663 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 0.7237 -1.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 1.9454 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 2.7441 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 3.9601 -2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 4.7503 -3.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 -0.9914 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 -1.4845 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 -0.7878 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 -1.2998 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 -0.6227 2.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7588 -1.1379 3.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 -3.2913 -3.2948 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 -2.2320 -3.4303 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 -4.4049 -3.3550 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -3.2854 2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 -4.0130 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 -2.5273 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 -3.9767 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 0.5858 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 -0.4031 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 0.0541 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 1.0485 -2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 2.6076 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 1.6177 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 2.0809 -3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 3.0781 -3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 4.6236 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 3.6250 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 5.6093 -2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 4.1222 -3.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 5.1310 -3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 0.0861 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 -1.4942 -2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 -1.3320 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 -2.5668 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 -0.9288 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2553 0.2977 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 -1.1511 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 -2.3865 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 -0.7748 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 0.4637 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8577 -0.6345 4.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6874 -0.9700 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6794 -2.2153 3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 6 8 1 0 7 9 1 0 7 10 2 0 8 23 1 0 8 24 1 0 8 25 1 0 9 11 1 0 9 17 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 5 2 0 5 3 1 0 1 3 2 0 1 26 1 0 2 27 1 0 3 28 1 0 4 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 16 42 1 0 17 43 1 0 17 44 1 0 18 45 1 0 18 46 1 0 19 47 1 0 19 48 1 0 20 49 1 0 20 50 1 0 21 51 1 0 21 52 1 0 22 53 1 0 22 54 1 0 22 55 1 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. > 2015-06-10 > U308533 > B3LYP/6-31G* > 4.7244 debye > -1209.73854162 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.8529 0.0020 19.6572 0.0897 27.4254 0.3979 31.1972 0.4676 46.4551 0.6028 49.5994 0.1783 55.8808 0.4337 58.8179 0.3487 70.4468 0.3772 80.4213 0.2416 93.5389 0.0877 98.1453 0.6468 127.0231 0.1149 133.4571 0.5289 139.6398 0.4116 141.7159 0.6590 147.4540 0.9947 154.3669 0.8659 155.7490 0.2690 207.5765 0.4106 223.3006 0.3445 243.6096 0.0609 246.4123 0.2961 252.5543 0.0128 267.1771 2.2776 283.7768 0.2273 290.5860 2.8244 336.2981 3.5577 356.8004 0.9481 373.9173 9.6135 390.2385 5.9442 404.8828 0.4814 410.7355 4.9560 434.6243 1.5368 444.3977 1.6937 472.9681 2.3157 484.8805 1.0553 551.1028 3.3408 570.5183 2.4158 586.4502 1.6558 600.6970 3.4730 656.8367 8.6517 674.2732 22.2746 725.4542 1.2436 740.3970 2.4677 741.1306 5.0201 749.4871 8.9389 754.9350 2.4078 767.1913 3.2573 779.0964 6.1786 785.5307 26.6418 795.4213 16.7029 803.1398 2.9115 846.4314 4.8927 857.5805 1.9246 899.9778 1.3569 903.0348 0.4542 904.2243 0.1772 905.7533 1.3585 932.0290 4.7865 968.4189 4.0904 993.9571 1.3053 997.8462 0.0401 1008.7434 3.4534 1015.5536 8.4963 1020.3511 1.1512 1036.1167 2.9720 1041.7832 9.3283 1056.5231 0.5647 1057.7003 49.9291 1071.6968 13.2322 1072.8213 2.4643 1075.7033 1.0228 1082.4192 18.2457 1129.8289 61.2832 1136.5845 14.4972 1144.5193 7.6427 1146.4332 16.3567 1153.1534 10.1238 1194.6612 210.5845 1198.9832 74.9438 1204.2748 127.0753 1219.7037 1.5228 1222.3826 27.1375 1248.8066 9.7158 1250.5140 20.3830 1270.5345 3.6986 1282.2210 22.1629 1296.8965 77.7809 1302.2713 35.9759 1311.2964 2.0162 1333.4339 155.6150 1336.5948 57.8374 1339.4042 10.8081 1341.4938 13.7157 1343.4133 3.0954 1346.0125 0.2127 1346.7689 4.5170 1350.9065 20.1357 1356.5859 31.7089 1371.4443 12.7693 1396.1708 15.0465 1410.9533 19.6784 1414.7282 28.8643 1424.6741 0.6015 1425.9848 4.9528 1429.5776 20.1340 1439.5065 1.0049 1440.8879 1.4572 1460.8582 133.0795 1491.2968 4.2089 1502.7427 5.9631 1514.1031 3.5008 1514.8895 1.1513 1515.5610 0.1821 1517.0401 0.5520 1521.6708 2.4354 1524.7858 11.7794 1528.0888 6.5184 1529.0513 5.9542 1529.5101 5.2993 1533.7633 1.1411 1537.5981 5.4631 1539.2827 6.7020 1543.2205 4.7397 1545.1780 4.3743 1635.1190 7.6258 1660.6559 3.1872 1736.4127 283.8421 3008.6063 9.8201 3010.8764 4.3135 3015.6242 4.8399 3016.8760 4.1276 3025.9173 54.1771 3027.2140 60.6652 3032.8179 7.0579 3034.4907 1.0377 3037.9205 25.0274 3042.0062 65.6638 3042.0975 2.5361 3043.2850 26.0191 3048.3971 19.4683 3048.9725 5.3620 3057.7488 38.4248 3068.0248 66.0457 3069.3693 64.8993 3072.2387 8.8153 3099.7126 28.2760 3102.0626 18.2823 3106.7716 66.2226 3107.6688 71.5929 3111.0430 40.9136 3112.2091 44.1774 3123.2062 18.8680 3136.9481 32.9639 3190.1952 1.5665 3201.6421 9.9410 3213.1093 16.8403 3233.1930 5.5510 > 0.18251 GHz 0.12510 GHz 0.09078 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$