3H-Indazol-3-one, 1,2-dihydro- NIST 06271318033D 1 1.00000 -455.06559 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 17 0 0 0 0 0 0 0 0999 V2000 -0.9605 -0.3758 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -1.5528 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 -0.1278 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 0.4496 0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -1.0883 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 -2.2623 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -2.5033 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -1.5180 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -0.3635 -0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -2.2625 -1.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 0.7805 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 0.7803 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2261 -0.9217 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 -2.9814 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -3.4043 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 0.1584 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 8 10 2 0 4 9 1 0 9 8 1 0 8 2 1 0 2 7 2 0 7 6 1 0 6 5 2 0 5 3 1 0 3 1 2 0 4 1 1 0 2 1 1 0 3 11 1 0 4 12 1 0 5 13 1 0 6 14 1 0 7 15 1 0 9 16 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. > 2013-06-27 > 7364-25-2 > 3H-Indazol-3-one, 1,2-dihydro- 3-Indazolinone 1,2-Dihydro-3H-indazol-3-one 1,2-Dihydroindazol-3-one > B3LYP/6-31G* > 4.0764 debye > -455.065586075 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 155.6250 2.7615 204.1820 3.8860 273.3623 3.0894 311.8878 2.3800 425.0811 4.9418 506.9620 4.0097 521.1404 50.3166 534.7318 58.3074 581.4584 5.4632 602.2855 19.0829 688.4091 24.7072 750.1443 157.5896 756.9409 5.2047 773.8812 15.3010 797.1504 70.4714 804.7802 139.7281 870.7944 0.7224 919.0156 42.4771 955.9410 1.5537 988.2280 0.0148 1041.6323 2.0655 1108.8072 5.6727 1128.9581 6.3391 1145.9844 23.3533 1187.6420 4.3308 1229.2155 17.6358 1287.2275 0.4436 1337.0006 33.4521 1367.9719 9.5716 1393.7244 22.9556 1448.3570 4.9558 1517.9429 20.0729 1525.9205 29.8579 1652.5318 3.0847 1673.5841 77.3462 1821.5175 440.3115 3189.6327 1.8233 3202.2390 8.6418 3209.8716 16.1228 3219.7753 13.1660 3485.8748 9.0797 3579.7614 36.3703 > 2.73883 GHz 1.27478 GHz 0.87277 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$