NIST 07071513273D 1 1.00000 -1116.07264 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 37 0 0 0 0 0 0 0 0999 V2000 5.8850 2.2669 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7859 3.4442 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8306 4.4481 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6551 5.6178 -0.2873 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1762 6.6447 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1193 7.7039 -1.2652 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7434 8.8920 -2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 2.3659 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 1.3062 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 0.1301 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 -0.0046 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 1.0660 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 -1.0171 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -0.9219 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 -2.1823 0.8384 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -2.3253 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3673 7.5592 -0.7732 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -3.2838 0.2781 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 6.7240 -1.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1187 8.4917 -1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -4.3094 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 0.0814 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8044 3.0990 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 3.9798 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2269 3.9664 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 4.7920 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6294 5.6415 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7041 8.7694 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8700 9.7813 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3914 8.9887 -2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 3.2867 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 1.3956 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 -0.9417 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4737 0.9596 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 -1.3381 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 -2.7459 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 -3.0079 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 8 2 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 33 1 0 0 0 0 12 11 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 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 > 61295-75-8 > B3LYP/6-31G* > 0.7900 debye > -1116.07264397 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.7185 0.5013 18.4575 0.0253 20.7267 0.1505 29.3506 0.0481 40.0420 0.1620 55.5088 0.4092 69.1757 1.4969 80.8511 3.7040 92.5501 3.4951 102.5090 8.3490 123.7315 0.0851 144.0032 0.8256 167.6722 1.0876 182.1408 1.1533 192.8980 3.7215 202.3119 10.2097 221.0108 3.9735 275.9942 15.7328 316.8982 7.6567 337.0261 6.7751 355.6395 10.5195 358.0114 4.6972 360.1580 5.5895 388.9394 18.1283 391.6547 2.7706 400.2472 11.2725 416.5886 4.7639 425.4084 0.2582 489.2409 5.9924 505.5408 14.6405 520.3426 6.5955 527.7119 85.1241 536.3279 1.6772 617.5406 22.4058 651.3269 2.4311 723.6194 2.0370 740.4902 10.5982 743.9637 18.2994 752.3877 5.8481 789.1782 22.9973 809.0778 51.0674 817.2513 4.0602 834.8071 70.3142 838.9537 3.7165 864.2927 76.3180 874.0001 17.4236 879.7413 7.8988 956.4937 6.7642 963.7006 2.9599 985.4632 198.3240 998.5490 256.0580 1031.5513 27.1861 1040.5741 7.0588 1058.3066 124.3157 1075.8925 13.3609 1136.1723 361.2244 1145.0822 5.9047 1156.9336 0.2051 1157.8010 0.2281 1186.6457 230.1021 1204.2639 64.1661 1228.7219 47.1712 1232.2689 33.0657 1244.7538 46.2710 1257.8460 509.4442 1264.7810 30.9141 1329.3532 3.7927 1342.7692 3.0793 1348.7893 0.2908 1362.8661 85.8692 1368.1188 11.8819 1398.7475 492.7106 1419.7226 15.8642 1447.8391 8.3184 1453.5010 58.6234 1464.9683 2.5636 1503.0007 8.2537 1513.3257 9.5166 1513.3643 11.7474 1523.9619 20.0904 1525.2494 5.3517 1529.2647 44.2634 1557.2161 212.5544 1564.6954 444.8593 1608.6633 133.8477 1622.4480 196.2030 1645.1812 2.2251 1666.9818 7.7082 1812.1431 200.5339 1831.6012 232.9274 3055.9081 18.8137 3082.1241 21.1068 3083.2532 24.1347 3085.8205 15.4158 3102.2627 7.8062 3138.3844 11.2858 3144.4995 10.3889 3148.6579 9.0712 3186.1578 13.8545 3189.4378 9.3868 3217.3665 0.3141 3219.9130 0.0700 3221.4711 4.1644 3245.0382 2.7759 3616.0693 61.9273 > 1.22294 GHz 0.06793 GHz 0.06602 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$