NIST 07081523573D 1 1.00000 -733.12821 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 -0.3483 -1.1539 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -0.6008 -0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 0.6616 -0.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 0.9689 -0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 -0.1658 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 -0.2566 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 -1.4515 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8139 -1.4365 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5467 -0.2747 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 0.9158 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 0.9290 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5315 -2.7049 -0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7600 -2.6737 -0.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8559 -3.7177 -0.7448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4697 -2.5750 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -2.3888 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6287 -0.3159 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 1.8383 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9078 1.8527 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -2.9110 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 -3.1377 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -2.7354 1.0941 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 15 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-08 > 69746-32-3 > B3LYP/6-31G* > 2.3089 debye > -733.128206481 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.0058 9.6047 53.2185 0.8782 101.3143 6.3572 107.1811 1.7522 175.2674 0.5042 199.4607 0.1520 214.2111 0.3244 245.2324 0.9604 289.3402 0.3616 315.9055 2.1071 336.5685 0.4159 410.6510 1.9523 436.0178 0.0190 488.0865 0.0664 537.4936 1.6075 557.1436 2.5653 672.4863 5.1902 687.5296 4.2489 706.6009 10.8431 710.9532 8.4481 736.9035 31.9314 764.0635 10.2736 765.8185 30.3030 835.6238 14.3515 889.6421 18.9503 929.3373 9.0719 970.0344 0.6170 1002.8739 7.3020 1011.4586 0.7301 1019.7688 0.2700 1048.9965 6.2032 1079.4880 0.2568 1119.6623 14.4858 1130.1604 32.8501 1153.4306 13.2387 1162.2963 11.2729 1204.0555 1.9126 1247.6157 8.9862 1287.5516 1.8382 1328.4115 1.6168 1335.3467 13.5014 1369.9050 2.7357 1398.8532 289.8417 1436.5817 15.1377 1462.6459 2.8398 1501.1900 21.0946 1511.3906 20.6790 1517.1197 14.9598 1530.4086 19.1254 1571.4586 21.1595 1624.6025 100.3561 1645.3845 66.4624 1682.5190 37.2481 3079.3554 12.9887 3153.3672 6.7345 3190.0152 1.2094 3214.8113 6.8891 3238.7294 1.0381 3256.5569 2.6424 3276.4530 1.6916 > 1.29514 GHz 0.36504 GHz 0.28901 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$