NIST 07251215373D 1 1.00000 -281.53832 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 11 0 0 0 0 0 0 0 0999 V2000 0.8728 0.7063 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 -0.6477 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 -1.0868 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 -0.0217 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 1.1371 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 1.4756 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 -0.1512 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 2.1833 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 0.7603 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 2.1033 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 2.1056 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 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. > 2012-07-25 > 16681-65-5 > B3LYP/6-31G* > 4.5622 debye > -281.538316257 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 75.9758 0.5180 223.0829 3.3810 363.7126 5.1108 635.8219 0.0207 694.1112 5.0869 709.3094 0.0575 770.6828 33.9112 848.8219 4.6776 956.0626 1.3244 1029.0506 44.8077 1059.6012 1.8670 1098.0927 14.9514 1146.7038 6.0734 1159.1068 0.0388 1281.1650 25.1534 1312.5536 13.3229 1342.3325 6.6423 1461.2497 6.2423 1503.3472 5.4634 1514.1479 9.4113 1531.1211 11.2820 1546.1668 8.9788 3070.7017 35.0344 3135.7612 16.1370 3184.0801 1.3273 3281.7659 1.6846 3302.0664 1.2254 > 9.41756 GHz 3.74805 GHz 2.72759 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$