Benzaldehyde, 4-(dimethylamino)-, 2-(9H-purin-6-yl)hydrazone NIST 11121313213D 1 1.00000 -925.76013 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 38 0 0 0 0 0 0 0 0999 V2000 0.1474 -0.5978 0.3689 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 -1.6793 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 -1.7586 0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -0.5758 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 0.6205 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 0.5737 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6827 1.5923 -0.6007 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 0.9545 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 -0.3342 -0.4587 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 1.6634 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 2.8998 -0.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 3.8588 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 5.2359 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 6.2170 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 7.5469 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 7.9714 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 6.9788 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 5.6566 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 9.2942 -1.6178 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 9.6767 -2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 10.2667 -1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 -2.6070 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 2.5666 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 1.4950 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 1.4989 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 3.6575 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 5.9294 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 8.2575 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 7.2467 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 4.9249 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 9.1901 -3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 9.4254 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 10.7567 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 10.3269 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 10.0322 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 11.2528 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 16 19 1 0 19 20 1 0 19 21 1 0 2 1 1 0 1 6 2 0 6 5 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 4 1 0 5 4 2 0 4 3 1 0 2 3 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 13 18 2 0 2 22 1 0 7 23 1 0 8 24 1 0 10 25 1 0 12 26 1 0 14 27 1 0 15 28 1 0 17 29 1 0 18 30 1 0 20 31 1 0 20 32 1 0 20 33 1 0 21 34 1 0 21 35 1 0 21 36 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. > 2013-11-12 > 6300-80-7 > Benzaldehyde, 4-(dimethylamino)-, 2-(9H-purin-6-yl)hydrazone Benzaldehyde, 4-(dimethylamino)-, 7H-purin-6-ylhydrazone Benzaldehyde, p-(dimethylamino)-, purin-6-ylhydrazone Nsc 44111 > B3LYP/6-31G* > 11.3588 debye > -925.760125146 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.4057 0.1846 24.0254 0.4990 36.4449 0.8606 49.7425 6.3126 74.2796 0.3426 76.1043 1.9584 118.1977 6.4851 148.7368 0.0519 183.1413 7.5346 201.6488 0.8505 210.6049 6.6476 214.2359 1.6039 252.7453 2.3337 256.2702 7.6457 270.5211 2.6256 307.1862 1.2878 342.5175 14.2818 398.4683 1.9167 404.1580 4.2515 430.9097 0.8536 467.0969 5.4593 498.6356 3.5534 502.3799 0.9108 520.5569 171.2767 521.2809 13.9276 539.9667 19.0477 577.6280 9.4819 583.5285 7.3246 629.7825 9.8461 644.1743 2.0958 645.5466 0.9171 668.4282 11.7284 696.1051 2.4120 724.0762 19.9471 735.8347 1.4565 769.1341 3.2271 804.1786 7.7672 812.4710 0.9691 828.4134 48.2337 869.3428 11.3183 877.8093 26.7178 914.8500 17.6944 933.7078 2.3709 944.3444 1.0232 956.2951 0.3092 968.2239 11.6272 969.8739 0.6225 971.6070 34.1161 1023.8995 1.2820 1079.2655 1.6043 1092.3050 28.5833 1132.0563 47.3688 1150.4211 30.4651 1157.0015 117.7789 1158.3767 12.5512 1174.0313 169.5028 1209.3596 134.2764 1211.0153 1.6751 1224.1735 92.9349 1270.2416 9.6234 1280.5588 47.0538 1287.6760 31.9835 1333.4655 0.1805 1343.6128 80.8316 1357.7612 19.5458 1379.7037 4.8006 1385.9205 62.1195 1402.0669 482.2077 1406.6721 49.7414 1411.7560 77.3807 1421.0986 265.7756 1468.4921 3.3399 1487.5503 11.2351 1495.8696 5.3659 1510.4807 1.8465 1515.1797 44.2381 1519.2460 14.0929 1531.8498 36.6839 1546.0620 4.5152 1560.1172 26.3723 1563.7504 182.5728 1582.2916 286.7366 1601.0641 39.2570 1615.8949 700.5399 1666.4398 336.2543 1680.5854 134.1036 1685.1248 255.9357 3008.9954 81.7902 3016.7038 108.3845 3052.5898 52.7818 3065.1323 8.4435 3066.5819 68.7786 3147.4111 1.9501 3160.3115 44.8439 3177.5759 14.9048 3188.8508 59.3226 3202.4757 12.6122 3231.4602 14.4592 3233.4613 18.0998 3261.5630 3.3071 3500.1274 12.9328 3653.1051 105.9583 > 0.89726 GHz 0.10974 GHz 0.09793 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$