NIST 08031215053D 1 1.00000 -398.85242 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 13 0 0 0 0 0 0 0 0999 V2000 -0.1657 0.0580 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 0.7886 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 2.2974 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 0.4956 0.8776 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 2.9404 -0.8692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 1.4472 1.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -0.6775 1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 0.1676 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -1.0048 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 0.4772 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 0.3604 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 2.4416 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 2.7424 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 2.9012 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 3 5 1 0 4 6 2 0 4 7 2 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 3 12 1 0 3 13 1 0 5 14 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. > 2012-08-03 > 2902-96-7 > B3LYP/6-31G* > 2.7987 debye > -398.852424653 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.2353 1.4767 176.9113 6.5730 206.8092 0.2352 238.4866 4.3001 309.0677 1.1494 333.7359 9.1205 437.8317 1.6511 533.2755 72.7245 563.7691 95.3644 582.3375 15.3636 718.8893 8.4459 860.8457 17.6829 911.8997 10.6670 928.9804 5.9830 1068.9968 4.3763 1100.8137 108.6419 1145.8246 4.6670 1162.7564 1.9600 1243.3676 52.7283 1320.7451 3.0485 1362.1289 7.2496 1406.0412 30.9126 1422.9629 20.1635 1442.3437 58.0352 1459.1076 74.0721 1515.5869 2.2705 1523.5652 13.3381 1532.5465 9.9871 1658.1359 222.0195 3025.1099 36.0102 3068.1112 11.5431 3094.9840 11.6375 3105.2996 14.0324 3136.3810 18.7667 3170.6324 4.4713 3721.7219 50.4583 > 3.61463 GHz 2.40827 GHz 1.59966 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$