9H-Purin-6-amine, N-butyl- NIST 11121313213D 1 1.00000 -624.55688 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 28 0 0 0 0 0 0 0 0999 V2000 0.1972 -0.2830 -0.7659 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -1.2447 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -1.1463 0.6167 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 0.0992 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 1.1893 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 0.9636 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 2.2648 0.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 1.7771 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 0.5001 1.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 1.8852 -1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 3.3312 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 3.9106 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 5.4397 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 6.0242 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -2.2309 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 3.2158 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 2.4232 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 1.5044 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 3.7562 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 3.6421 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 3.4633 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 3.6055 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 5.8786 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 5.7396 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 7.1157 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 5.6296 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 5.7763 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 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 2 15 1 0 7 16 1 0 8 17 1 0 10 18 1 0 11 19 1 0 11 20 1 0 12 21 1 0 12 22 1 0 13 23 1 0 13 24 1 0 14 25 1 0 14 26 1 0 14 27 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 > 5451-41-2 > 9H-Purin-6-amine, N-butyl- 1H-Purin-6-amine, N-butyl- Adenine, N-butyl- Adenine, N6-butyl- > B3LYP/6-31G* > 7.5874 debye > -624.556882645 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.5453 4.1187 38.9633 0.7000 74.5192 0.2112 119.8537 0.5934 139.6020 3.5792 199.0009 3.1323 220.3738 3.5139 229.0100 1.3906 254.9805 0.3594 296.4312 1.5077 313.2004 0.9300 382.4392 96.4352 403.0612 6.7709 459.1595 18.5708 514.4253 21.8906 543.5593 36.3655 577.8623 1.9501 595.2125 14.5629 637.0515 2.7361 642.4935 46.9949 701.4743 6.3626 713.9994 2.5278 745.0823 4.8355 805.2882 11.5090 808.2674 2.0909 867.4632 11.9928 887.8271 18.4764 918.0380 3.2728 946.2352 2.1685 953.8908 4.3879 974.8721 3.2803 1003.4628 4.5860 1062.3423 10.4279 1064.3151 5.9434 1119.6052 27.4835 1136.9926 5.9339 1154.9570 21.2076 1163.6799 43.3110 1218.3334 3.1730 1266.5426 5.9945 1285.0438 1.4063 1306.8572 9.6772 1330.6461 7.4974 1343.1461 0.2610 1346.5007 6.6661 1351.7830 11.5082 1385.6605 62.2186 1393.8642 58.4185 1402.2244 27.9923 1424.0488 96.5721 1438.0394 88.5291 1445.0572 5.6009 1487.4442 31.1360 1515.6530 11.3473 1518.7168 5.9782 1530.6100 2.9914 1531.2908 18.8788 1541.6573 6.9127 1548.1322 41.1739 1560.4090 26.4493 1611.5463 363.3795 1663.5792 284.3267 3017.9450 19.5979 3035.1396 3.3045 3043.0142 50.3777 3047.0212 15.7894 3048.8334 43.2310 3073.2419 8.1318 3096.8999 47.1240 3113.4948 59.1475 3118.5316 37.7506 3185.4463 41.6992 3258.9457 3.4640 3586.8022 35.7644 3668.3804 43.3352 > 1.15693 GHz 0.42018 GHz 0.34271 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$