NIST 07071506163D 1 1.00000 -780.99687 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 32 0 0 0 0 0 0 0 0999 V2000 7.7252 2.7337 5.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7925 3.7391 5.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7300 2.1788 7.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 2.4423 5.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 2.8894 3.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5148 4.2589 3.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2974 4.6997 2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0237 3.7327 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9914 2.3815 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2488 1.9540 2.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7926 4.2612 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 3.3669 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3498 6.0354 1.6972 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2155 7.1329 2.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 7.2670 3.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 8.3820 4.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 9.2772 4.9158 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0147 3.7328 4.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6910 3.5016 6.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4790 4.7524 5.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1393 1.6797 5.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 4.9781 4.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 1.6430 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 0.8938 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3603 3.9877 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 2.7920 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 2.6734 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9899 6.1946 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 8.0563 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 7.0265 3.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 6.3374 3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 7.4188 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 3 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. > 2015-07-07 > 26408-28-6 > B3LYP/6-31G* > 7.7244 debye > -780.996868891 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.5611 0.2631 37.2130 2.9358 39.5903 0.1475 56.5331 1.4412 75.5502 4.7797 94.3555 3.5777 97.8154 3.8449 140.1577 1.7412 147.6668 6.2518 158.5164 1.1158 198.8462 6.0140 232.7503 0.9224 242.3641 0.2501 259.3028 0.8229 324.2208 1.0863 344.9838 7.2070 379.9312 2.4822 392.2371 0.6719 407.1464 0.6549 434.4451 9.6934 468.1158 5.2693 489.1055 55.9409 509.0602 18.0961 519.8689 40.3653 531.5840 10.9792 556.4811 29.2570 610.8231 23.1843 634.4683 39.8770 636.7893 19.8302 660.5618 54.3642 713.5802 0.5536 754.5044 5.6683 771.4298 11.0076 803.7374 0.6834 808.5901 17.6590 860.3426 25.5068 867.0570 8.7051 900.5298 0.5167 960.7513 1.0212 994.4922 10.5716 1012.2511 11.4073 1037.3942 24.9018 1066.3746 24.1283 1068.9685 38.3493 1092.3370 9.9610 1119.2319 7.6437 1171.5088 53.2412 1185.5282 0.8887 1210.0807 39.4216 1234.2578 34.7013 1237.9343 13.6708 1263.8216 268.9013 1304.4226 120.6312 1310.9962 7.8950 1323.1334 150.1573 1345.3026 11.1896 1357.8496 158.1488 1373.4432 6.7028 1413.1603 44.5197 1425.8647 74.3589 1474.2994 47.4314 1488.5144 33.6194 1498.6513 19.6935 1500.1520 21.4015 1507.3209 3.0917 1515.4138 13.4843 1518.0452 6.2415 1522.7729 43.6167 1525.8584 33.4636 1538.1450 7.0110 1578.4624 305.8548 1651.4895 77.4698 1663.1231 85.4520 1790.4124 461.9715 2366.4785 17.0656 3029.7377 63.4919 3063.5624 0.8847 3066.2827 3.6676 3079.2312 28.2870 3090.4076 39.1343 3102.5119 0.3693 3127.4148 16.6065 3135.6354 8.4412 3159.9395 23.0946 3172.4387 11.0553 3202.3236 8.8693 3225.2465 14.6249 3229.7176 5.6825 3576.4173 23.3140 3605.3404 35.5296 > 0.40475 GHz 0.34724 GHz 0.20208 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$