NIST 06181211513D 1 1.00000 -663.11469 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 16 0 0 0 0 0 0 0 0999 V2000 0.8880 0.7026 0.2173 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 1.2997 1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 1.8471 -1.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -0.5024 -0.6125 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -0.0811 0.4748 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 3.2486 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 1.5055 -2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -0.1486 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -1.3171 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -0.9173 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 -0.0960 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 3.4220 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 3.8894 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 3.5324 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 0.4716 -2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 1.6298 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 2.1580 -3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 3 7 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 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 > 19316-37-1 > B3LYP/6-31G* > 3.3551 debye > -663.114692199 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 71.0701 2.8328 130.5548 1.4400 208.6368 2.1539 219.8735 1.2852 236.6041 13.3423 251.6516 8.5272 280.6337 42.6200 300.8194 8.9412 344.3934 21.8125 356.8473 142.4059 401.1741 3.7284 432.4854 56.1734 443.4841 51.6692 462.7344 8.6215 661.6842 45.4911 689.5409 178.2840 829.6411 102.9353 868.0067 109.3156 971.9805 28.9212 1001.8445 168.0685 1041.3312 85.2196 1093.6181 8.4389 1137.3677 2.4688 1187.1569 2.9806 1220.4833 15.8684 1265.7754 228.8990 1323.6442 52.4923 1463.2692 1.5012 1490.4877 1.5333 1519.3527 6.4247 1530.8965 11.5075 1531.7049 15.7870 1550.1081 4.0161 1603.9925 66.5197 1633.7967 66.3618 2997.7816 43.6026 3004.2404 99.2166 3070.8955 58.5035 3074.8892 29.3356 3147.1879 14.3580 3175.1711 2.8959 3517.7622 17.5280 3573.6688 28.3163 3614.6513 14.8769 3685.9221 33.5200 > 2.85139 GHz 1.96780 GHz 1.63990 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$