NIST 06181211523D 1 1.00000 -415.95908 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 -1.2124 -0.0416 0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 1.0387 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 0.5589 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -0.6706 0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -1.1994 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 2.1700 -0.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 -1.8179 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -2.1645 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -1.0755 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 -2.6549 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -2.1811 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -1.6585 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -2.5378 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -3.0089 -0.8291 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 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 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. > 2012-06-18 > 28873-61-2 > B3LYP/6-31G* > 4.5254 debye > -415.959082288 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 109.7197 0.2452 203.1643 0.0010 224.8986 0.0002 236.1227 0.1348 321.1066 0.9965 347.2253 0.2705 390.3530 0.5318 517.5767 4.9760 555.5445 27.0896 634.2946 1.2397 716.3389 4.7743 771.6016 11.3453 774.3136 11.8006 886.2663 14.4377 944.8000 54.8270 959.7932 0.1381 1007.7522 26.3862 1026.4804 0.0418 1108.6723 104.6454 1236.2126 53.1525 1240.7046 23.6469 1260.9265 51.7692 1424.0857 9.4009 1441.3802 1.0549 1504.6491 0.9701 1506.6750 1.9758 1522.9867 5.5463 1528.3897 7.8887 1642.3713 36.8589 1924.4034 419.5480 3072.1851 8.1943 3075.5853 6.3354 3151.6047 6.4107 3153.0399 12.9311 3155.0334 1.7049 3160.3818 14.2951 > 4.00417 GHz 1.71602 GHz 1.63353 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$