9H-Purin-6-amine, 9-(2-cyclohexen-1-yl)- NIST 07021318243D 1 1.00000 -700.76902 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 31 0 0 0 0 0 0 0 0999 V2000 -0.2004 0.2770 1.3883 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1296 -0.6514 1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 -0.9197 1.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 -0.1139 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 0.8981 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 1.0746 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 1.5257 -1.5896 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1725 0.9038 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -0.1030 -0.9373 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 2.0435 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 -0.9505 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8527 -0.2082 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1506 -1.0072 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4947 -1.1939 -1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2829 -1.5683 -2.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 -1.4679 -2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 -1.2675 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 1.1215 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 2.5016 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 1.9898 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -1.7891 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9597 0.7750 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6296 -0.0310 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9739 -0.5054 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0336 -1.9924 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9350 -0.2703 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2694 -1.9634 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4599 -1.9506 -3.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1929 -1.7806 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 9 11 1 0 2 1 1 0 1 6 2 0 6 5 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 5 4 2 0 4 3 1 0 2 3 2 0 15 16 2 0 16 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 14 1 0 2 17 1 0 8 18 1 0 10 19 1 0 10 20 1 0 11 21 1 0 12 22 1 0 12 23 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 1 0 15 28 1 0 16 29 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. > 2013-07-02 > 6975-25-3 > 9H-Purin-6-amine, 9-(2-cyclohexen-1-yl)- Adenine, 9-(2-cyclohexen-1-yl)- Nsc 22241 > B3LYP/6-31G* > 2.9883 debye > -700.769017307 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.3180 0.0893 58.2470 1.2074 65.4187 0.9335 149.0035 3.0460 166.2000 2.4200 216.4197 6.7850 246.0922 1.9785 262.0122 1.6569 278.3005 24.1573 291.4201 4.0262 331.3790 293.3830 365.7632 3.8004 396.3031 1.6863 469.8135 0.8619 514.4886 3.5655 524.4977 4.9829 533.3286 5.7514 576.5760 1.7239 590.2954 3.8453 626.8348 14.2687 666.5149 31.1552 672.6232 2.8295 689.2709 0.0929 733.5964 26.4183 743.8387 5.8884 800.2760 9.9272 807.9486 12.1786 844.0879 14.3902 854.5233 2.2608 889.4417 3.8568 907.5838 5.2647 922.1799 4.0173 948.0519 5.4456 969.8878 1.8002 997.1763 26.5585 1007.0456 0.9539 1024.4897 5.9407 1070.9258 5.3559 1078.4356 3.6828 1088.8763 5.1438 1113.8619 1.9931 1169.4094 0.9620 1190.2622 11.2977 1231.7290 1.8921 1233.0567 66.9983 1263.7508 3.2238 1278.3686 73.8852 1289.3482 4.5433 1318.1551 35.8110 1351.2618 69.4570 1357.8153 0.9121 1371.6493 38.7910 1383.5325 4.4973 1392.0984 10.8203 1393.8888 2.0131 1403.9954 37.1405 1425.8450 5.2334 1447.7959 15.0347 1452.4456 30.5499 1506.3434 2.5441 1518.4357 86.4557 1519.9299 2.9490 1527.4712 2.4237 1539.4775 25.5808 1624.2023 36.0643 1636.1281 135.1151 1679.6417 619.2576 1734.2746 4.2272 3011.7302 30.3092 3038.8526 10.6881 3044.2352 8.3894 3055.3006 8.1429 3059.3527 59.2895 3090.5583 42.6538 3102.5916 22.1561 3159.5603 10.7283 3182.1065 25.3595 3187.3132 35.1616 3266.4923 0.6562 3594.7314 85.4588 3717.5297 42.8070 > 1.48003 GHz 0.29343 GHz 0.26498 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$