1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- NIST 07021304213D 1 1.00000 -641.06611 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 22 0 0 0 0 0 0 0 0999 V2000 1.0054 1.2749 0.2799 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 2.6410 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 1.0292 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 0.2066 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 -0.2483 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 1.9687 0.2464 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 0.3378 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 -1.0578 0.1027 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 -1.4254 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 -0.0794 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 1.2574 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -2.5939 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -1.1331 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 2.5858 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 3.2445 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 3.0942 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 -1.8198 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 1.6780 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 -0.6802 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 -1.6432 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 -1.8675 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 4 7 2 0 9 12 2 0 10 13 1 0 8 4 1 0 4 1 1 0 1 3 1 0 3 6 1 0 6 11 2 0 11 10 1 0 10 5 1 0 3 5 2 0 5 9 1 0 8 9 1 0 2 14 1 0 2 15 1 0 2 16 1 0 8 17 1 0 11 18 1 0 13 19 1 0 13 20 1 0 13 21 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 > 83-67-0 > 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- Theobromine 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione 3,7-Dimethylxanthine > B3LYP/6-31G* > 4.3066 debye > -641.066114652 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.2674 0.5125 58.4025 0.1243 95.1186 0.2234 111.7223 2.5374 149.5756 4.7917 198.5804 2.1404 209.1799 10.5622 229.0929 1.8398 306.4571 0.9349 368.6435 0.3123 372.3264 12.5336 411.9309 6.0522 444.6904 22.9828 511.5618 15.4041 607.5175 5.1165 616.0614 1.5440 650.3961 62.5620 685.4474 7.0127 715.2440 22.5960 732.1208 10.1271 739.5683 54.2245 751.0666 2.8378 786.8407 9.8634 833.0562 9.4060 944.6725 2.1983 1050.4667 2.5095 1090.1441 16.6393 1143.7974 49.5303 1163.3320 0.4056 1169.5674 0.1888 1197.5231 11.9746 1227.6556 34.9272 1263.2572 75.9410 1321.4587 23.7455 1356.6913 35.5307 1394.1958 47.4731 1412.0740 24.6498 1427.0812 32.7480 1465.6604 21.5026 1471.4907 46.0025 1504.5890 17.4483 1508.5630 124.5572 1522.7462 8.8721 1533.6830 44.8253 1544.4524 24.5619 1591.5381 113.2192 1631.3319 122.6771 1795.9168 663.6670 1807.3079 549.2635 3077.9943 35.5604 3083.4944 25.7451 3139.8117 15.6940 3158.9263 7.0043 3172.0746 7.0037 3204.3504 0.1927 3269.6438 1.5653 3608.2938 72.2077 > 1.34498 GHz 0.76626 GHz 0.49117 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$