NIST 07091406173D 1 1.00000 -1341.51270 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 47 47 0 0 0 0 0 0 0 0999 V2000 7.0098 6.0538 -3.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 5.6728 -1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 4.1742 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 3.7900 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 2.3125 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4526 1.4234 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 1.7881 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2053 0.0540 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 0.4267 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 -0.4622 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 -1.9026 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -2.2195 0.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 -2.8908 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9104 -4.8830 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8655 -4.4773 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9233 -3.1987 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7274 -2.8596 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7956 -2.4194 0.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6463 -3.8017 -2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 -3.3750 -3.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 -4.5287 -4.4727 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 -3.8210 -5.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 7.1293 -3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9363 5.5269 -3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 5.7965 -4.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 6.2432 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2862 5.9721 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 3.5977 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4829 3.8696 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 4.3669 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5190 4.0894 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 1.8074 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4229 2.4608 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 -0.5973 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 0.0297 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 -3.8130 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7036 -5.9271 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8880 -4.7805 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 -4.2712 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8853 -1.8368 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6242 -3.8075 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4631 -4.8260 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -3.3813 -2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 -2.3581 -3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -4.4338 -6.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -3.8545 -4.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3331 -2.7904 -5.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 17 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 5 6 1 0 6 8 2 0 8 10 1 0 10 9 2 0 9 7 1 0 5 7 2 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 4 31 1 0 6 32 1 0 7 33 1 0 8 34 1 0 9 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 14 39 1 0 17 40 1 0 19 41 1 0 19 42 1 0 20 43 1 0 20 44 1 0 22 45 1 0 22 46 1 0 22 47 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. > 2014-07-09 > U299696 > B3LYP/6-31G* > 2.0391 debye > -1341.51270254 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.9869 0.1072 21.2095 0.0328 27.9882 0.4165 36.2101 2.9940 39.7309 1.6043 45.1625 1.7097 60.2808 0.8365 67.0223 0.5836 70.4590 0.8879 75.9342 0.4395 98.5851 0.7411 114.0530 1.0157 120.7191 0.2095 121.1806 0.0096 143.4003 1.2048 153.3700 0.5457 176.7995 0.4531 180.9810 1.9232 201.1386 2.6336 220.6672 1.7550 229.5994 0.4612 251.1632 0.1160 256.0524 2.4469 293.1537 5.2954 297.1886 10.7862 346.0661 5.3389 350.7430 1.5168 366.1321 3.7651 382.9540 3.9817 418.9570 2.5864 423.4876 0.3682 491.8098 10.6469 531.4329 10.4737 574.4471 31.4250 609.3597 20.0445 650.2349 40.9144 652.5139 1.2596 701.5750 19.0302 712.5174 4.4546 720.7436 10.0644 734.3079 43.4686 743.1356 2.9069 768.2710 3.3397 777.2460 29.9618 793.9646 14.1427 802.8331 4.0343 804.8293 0.3979 839.4118 2.0470 866.5826 14.2709 868.0866 4.8444 877.1186 18.3660 922.0694 3.2850 945.5953 0.1332 957.4265 17.1771 980.0922 2.1926 988.5756 6.4014 989.2601 1.2848 995.2877 4.2135 1015.5378 1.4512 1039.4001 5.1241 1045.5831 55.3617 1065.0972 2.0492 1065.8240 12.2203 1074.6747 34.3514 1101.6311 1.6733 1105.4793 0.9837 1131.1131 12.4851 1157.9042 0.6572 1163.1215 30.1368 1184.8299 0.8576 1205.4432 28.5182 1220.1651 12.4638 1222.8174 16.5224 1237.5626 3.7739 1248.5721 0.1308 1255.2025 152.4164 1295.7638 14.1245 1297.7379 341.1674 1319.8735 23.0034 1320.2800 2.7075 1335.5035 45.7089 1343.0361 0.8513 1347.0985 6.9345 1368.2829 3.2478 1371.0454 170.6371 1374.5776 166.6401 1379.0351 3.4979 1388.4609 10.7927 1404.9227 8.8096 1414.6615 0.5260 1444.1225 1.5654 1458.3284 14.8462 1487.6955 49.4125 1493.4148 15.5440 1499.0470 9.0741 1512.6988 12.9264 1513.0211 7.2331 1514.2934 0.8359 1518.2925 0.3239 1519.4181 0.7568 1522.9428 8.6637 1528.2458 0.6268 1530.9054 1.5754 1531.0433 5.7609 1542.2747 3.2710 1559.5122 2.6432 1619.9586 4.2569 1668.7206 44.4246 1755.9615 308.4791 1822.3645 200.6991 3023.4189 4.5014 3028.6434 8.7731 3039.1950 67.7152 3043.6682 47.0605 3046.8491 2.2206 3049.3499 12.0827 3056.5120 41.4903 3057.6310 13.6093 3063.2560 3.8018 3079.8976 32.4804 3084.5861 40.3459 3092.3567 0.8762 3108.4211 61.4243 3111.2453 21.2388 3113.1177 45.8352 3135.8239 11.5091 3153.4455 4.2985 3155.2956 7.7142 3157.0273 18.2762 3179.9314 16.9273 3182.9057 13.2789 3188.5290 14.3389 3218.0017 0.9941 3221.9707 3.5211 3567.2121 24.0273 > 0.26696 GHz 0.11445 GHz 0.09899 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$