NIST 07021515223D 1 1.00000 -234.60885 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 1.2498 1.0962 2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 2.1810 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 2.5084 2.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 0.0042 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 -1.2784 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -1.9319 2.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 0.8240 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 2.5628 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 2.1117 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 3.1175 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 2.6630 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 0.3044 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6889 -1.9408 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 -1.2362 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 -2.7552 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 -2.3717 3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 2 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 1 1 0 0 0 0 4 12 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 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. > 2015-07-02 > R137816 > B3LYP/6-31G* > 0.2946 debye > -234.608846208 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 64.0778 0.1203 123.2507 0.3319 201.7085 0.2741 253.6318 0.0445 335.8939 0.3899 488.4936 3.2905 573.9658 8.1778 738.7189 20.0155 778.1178 0.0162 825.0111 7.2787 860.0240 0.2890 915.8018 7.7103 931.2840 1.1114 980.1774 51.2228 1001.6570 0.0959 1064.4215 1.3695 1072.5678 0.4333 1079.9167 4.2179 1081.0563 1.1373 1133.9883 0.5397 1204.1308 0.0882 1212.0958 0.3919 1231.4328 0.9821 1309.0923 1.0641 1362.0775 7.8891 1441.0664 2.3226 1472.1672 12.6806 1494.4092 0.8750 1512.3892 4.6099 1522.6737 3.1580 1530.1458 0.1137 1744.8928 5.3041 3032.3063 38.0124 3073.4127 27.8371 3122.6002 5.8129 3131.6628 11.1389 3142.8226 24.9573 3146.9849 18.1986 3156.9241 41.6019 3178.8015 15.5765 3217.1213 0.1436 3232.3983 26.9943 > 9.41780 GHz 1.81038 GHz 1.74461 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$