NIST 07061502213D 1 1.00000 -1347.02183 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 61 64 0 0 0 0 0 0 0 0999 V2000 7.5099 2.2623 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3440 3.4212 -1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 4.5675 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0534 2.7079 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 4.2504 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 4.8047 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 4.1673 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 2.0212 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 2.6199 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7453 -0.2302 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 0.5003 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 0.4313 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 1.9122 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 2.5093 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 -0.2334 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 4.6970 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 1.8317 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 0.3976 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 2.0738 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9602 5.9708 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 -0.2277 -1.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 4.6444 0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0172 4.4217 -3.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2347 6.1637 -2.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9701 6.9000 -1.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5386 7.5689 -2.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6045 8.1380 -2.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7505 9.3310 -2.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5333 7.2182 -3.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 2.2034 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 2.3531 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 2.5337 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 1.3044 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7345 2.1418 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1121 3.7662 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 3.1166 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 5.8950 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6616 4.6097 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 4.4658 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 -1.2823 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -0.2189 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 0.3213 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8827 0.0663 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 3.5550 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 -1.2891 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3694 4.3697 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3577 5.7904 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 4.3143 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 2.2995 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 1.7789 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 3.1112 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 1.4410 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2066 6.1512 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 5.6106 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 5.2461 -3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0589 5.5650 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0499 5.8834 -3.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4206 7.7574 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0004 6.6804 -4.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3225 7.8251 -4.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9819 6.4688 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 3 1 0 1 4 1 0 4 5 1 0 17 14 2 0 6 5 1 0 18 17 1 0 7 6 1 0 13 19 1 0 9 7 1 0 3 20 1 0 4 8 1 0 18 21 2 0 8 9 1 0 7 22 1 0 13 9 1 0 3 23 1 0 10 12 1 0 20 24 1 0 11 10 1 0 20 25 1 0 8 11 1 0 24 26 1 0 12 13 1 0 26 27 1 0 14 13 1 0 27 28 2 0 15 18 1 0 27 29 1 0 8 30 1 0 12 15 2 0 9 31 1 0 5 16 1 0 4 32 1 0 1 33 1 0 1 34 1 0 2 35 1 0 2 36 1 0 6 37 1 0 6 38 1 0 7 39 1 0 10 40 1 0 10 41 1 0 11 42 1 0 11 43 1 0 14 44 1 0 15 45 1 0 16 46 1 0 16 47 1 0 16 48 1 0 17 49 1 0 19 50 1 0 19 51 1 0 19 52 1 0 20 53 1 0 22 54 1 0 23 55 1 0 24 56 1 0 24 57 1 0 25 58 1 0 29 59 1 0 29 60 1 0 29 61 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. > 2015-07-06 > B6008958 > B3LYP/6-31G* > 5.9755 debye > -1347.02182994 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.4565 0.7598 31.8093 3.5122 36.8591 4.3793 47.3363 0.1371 55.7948 1.4670 70.7447 1.8203 84.5896 1.2262 110.9833 0.8688 131.9992 0.4972 142.1798 2.9701 156.6723 1.9433 167.9935 4.9963 171.1714 0.6815 177.2530 0.2445 191.6547 1.3126 202.3707 2.5528 213.6523 1.6347 223.2073 4.7804 242.6151 2.0018 261.0406 4.3750 263.7145 1.1206 276.0458 1.0133 290.5510 0.0410 298.7898 4.7487 302.6819 8.7477 317.9943 16.9795 321.1995 0.3217 325.0023 110.5619 335.0103 4.3621 364.3885 1.1982 370.8843 7.7222 380.0503 1.0875 396.6806 2.2837 426.2054 2.3006 438.3367 17.0085 450.2499 1.6668 475.5867 2.9195 480.1513 5.3257 489.7327 5.0529 502.7747 42.4387 507.9694 60.2609 529.2356 2.2732 532.4025 7.1076 556.6502 127.0771 559.9864 85.2641 573.7264 6.0724 579.8555 2.6706 592.4474 3.1750 598.3500 42.1138 642.6245 1.5433 654.1402 8.8201 682.8232 3.7896 703.8389 5.1942 715.6180 1.9087 745.1313 15.6948 762.8854 0.9075 776.0634 1.8870 816.1377 1.4608 819.0799 2.4119 839.6113 0.8705 847.6146 20.8688 866.6944 9.3222 882.0311 3.7540 884.6410 6.6681 913.5404 4.7207 919.0009 36.9008 920.4623 6.3104 935.0860 6.5204 943.1601 19.2202 959.8408 7.4143 974.3721 5.8692 978.2811 4.7952 984.2811 12.9537 1004.4201 30.5887 1023.2063 84.2391 1031.0035 10.3504 1034.1520 1.0187 1040.3986 5.4969 1048.7247 25.6884 1052.1116 9.5018 1058.9066 20.8154 1071.3550 6.1055 1077.1494 29.5438 1086.2593 9.5028 1087.7712 74.8000 1094.8639 21.2173 1118.8915 12.8311 1124.5259 4.4826 1131.7382 17.7189 1138.5083 2.4146 1141.2812 11.6413 1157.5413 21.7492 1163.8802 1.9785 1174.6268 8.6527 1187.8762 18.5513 1189.4874 46.6192 1220.6436 36.4362 1222.9356 29.9474 1242.1172 142.5177 1256.4011 184.1298 1261.4749 19.8424 1264.5258 82.6291 1271.5207 160.7611 1278.2825 24.7596 1288.9199 5.6271 1305.9370 9.2434 1312.2793 20.2745 1314.7682 20.5116 1324.3905 0.7400 1331.7082 1.2601 1336.6918 18.4016 1349.1633 10.3364 1365.5472 5.3157 1370.8514 13.9957 1374.1418 0.9285 1382.5255 2.3928 1387.3556 5.2109 1397.6822 10.9014 1400.5550 6.8766 1402.3492 25.4784 1409.6337 12.7843 1419.8097 23.2945 1425.2513 20.1537 1425.8749 50.8068 1432.0219 2.7007 1438.2977 1.7178 1447.0439 8.0183 1449.8484 14.7667 1452.5887 19.3076 1497.6790 14.8663 1508.6759 0.1306 1513.9373 11.3457 1515.2131 13.1375 1520.1121 0.5539 1523.7526 1.7461 1525.1654 5.6636 1530.7140 7.1728 1533.0199 5.0190 1539.4742 0.7265 1542.9935 2.3531 1552.1976 6.4799 1672.7304 14.7873 1708.9784 1.9489 1756.2864 399.3841 1862.4353 375.3290 2993.5014 39.6428 3008.5732 12.3531 3013.9966 9.9269 3026.3101 14.8173 3038.2620 20.5846 3044.5620 21.0300 3048.6735 24.9481 3049.6997 18.4244 3054.1633 17.7937 3057.6741 22.5286 3064.6001 2.4076 3068.8829 34.2650 3070.9477 24.3070 3074.1687 24.5691 3082.4448 51.0302 3087.5311 24.6845 3092.7756 30.6440 3103.3884 17.8386 3109.4751 27.3608 3123.8227 20.0487 3125.5313 1.9457 3133.4613 30.2509 3137.1505 32.4463 3165.8070 11.4516 3174.4492 7.5329 3184.6309 5.6769 3185.4594 13.4486 3185.6948 6.7382 3204.2838 15.4249 3687.8588 40.9909 3705.6551 78.4537 3737.6855 11.5665 > 0.46010 GHz 0.06764 GHz 0.06540 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$