NIST 07061521123D 1 1.00000 -645.75305 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 1.2546 -1.4504 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 -0.6796 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 0.7411 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 1.4120 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 0.6935 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 1.3723 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 0.6811 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -0.7282 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 -1.4160 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -0.7347 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -2.8060 -0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 -1.2853 -0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 -2.5308 -0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 -0.5478 -0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 1.2629 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 2.4976 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 2.4592 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 1.2198 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 -1.2751 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -2.4996 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 -3.2547 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 -3.3065 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 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. > 2015-07-06 > 607-23-8 > B3LYP/6-31G* > 5.4735 debye > -645.753054971 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 63.1795 1.1936 84.5775 0.9902 110.4362 6.2459 222.0351 1.9146 238.5267 8.9188 268.1034 76.7957 298.3143 69.8241 344.9121 3.5440 398.1161 30.4940 428.6712 6.5271 432.0659 25.8391 489.9835 7.3393 496.9942 3.6735 555.0712 5.1574 580.9790 9.1725 613.5069 11.1625 619.9714 6.8827 636.3964 26.5139 667.4024 18.8561 737.1893 4.0563 739.2440 0.4700 766.4157 48.0298 790.7558 0.2180 805.4539 18.3242 819.0625 26.5228 878.1947 8.0945 890.0055 4.8778 909.3203 6.4356 943.5968 1.3548 972.5729 0.4163 992.5643 0.2129 1066.8793 5.4374 1101.7604 38.5328 1143.7941 16.5606 1183.6685 15.2051 1194.3200 19.6821 1211.2747 5.5628 1250.0519 26.1641 1281.2975 41.2499 1311.9270 145.2672 1336.9140 274.3121 1391.9929 79.4073 1428.8932 69.2669 1469.1752 12.8334 1482.5142 136.2296 1498.5161 8.7073 1541.5730 57.3402 1592.5857 84.9690 1633.2420 144.1686 1657.5616 41.6298 1667.1074 180.9783 1675.9514 67.0251 3186.6248 2.4919 3192.5182 1.0965 3203.1945 7.0662 3204.9834 32.0830 3215.9525 22.2882 3259.9176 3.7598 3535.7015 107.2120 3709.4170 53.1965 > 1.68841 GHz 0.48033 GHz 0.37404 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$