NIST 06191406583D 1 1.00000 -471.39291 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 -3.6402 -1.1730 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 0.2798 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 0.5601 0.4656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 -0.5971 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2589 -1.6581 0.3604 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 -0.6711 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 -3.0191 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -3.3505 0.0751 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 -3.7954 -0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 -1.7812 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -1.2156 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 0.3515 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1722 0.9629 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 1.3878 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 -4.2811 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 -2.6145 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 2 0 5 7 1 0 7 8 1 0 7 9 2 0 4 3 1 0 3 2 1 0 2 1 1 0 1 5 1 0 4 5 1 0 1 10 1 0 1 11 1 0 2 12 1 0 2 13 1 0 3 14 1 0 8 15 1 0 8 16 1 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. > 2014-06-19 > 14746-98-6 > B3LYP/6-31G* > 3.2720 debye > -471.392911174 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 89.1225 0.8265 101.9541 2.9479 203.3949 8.3156 214.9363 10.1156 256.4201 21.0950 380.7760 229.3510 402.6075 6.9522 442.4395 17.3587 519.1201 143.3525 616.8542 33.8316 632.9852 10.4871 654.7125 19.2979 725.3151 23.8479 750.6548 29.8077 761.5162 15.7144 778.4786 16.7544 908.3275 3.0742 966.4404 4.4354 1079.5444 10.6910 1116.5079 30.2051 1136.7250 3.1325 1150.2226 11.2476 1218.5341 9.0352 1247.2434 3.0561 1259.9840 40.5040 1295.0922 137.8864 1358.2824 26.2181 1404.0653 328.3176 1434.7330 70.8877 1460.6929 75.6305 1548.6102 25.1295 1560.7533 7.7337 1632.7732 354.1357 1805.7532 98.4659 1830.4426 666.9091 3028.8656 55.6333 3069.8290 23.5161 3114.6374 33.9674 3154.5948 11.5460 3516.1822 93.8855 3631.9951 40.3187 3703.7751 93.6231 > 2.76496 GHz 1.56311 GHz 1.01747 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$