NIST 07181217283D 1 1.00000 -940.36731 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 7.3911 -3.2425 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2346 -3.6903 -1.3151 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8206 -4.7238 -1.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5573 -2.9876 -2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 -4.1898 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 -2.1803 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0858 -0.9322 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.1515 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 0.0147 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 -1.1959 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 -2.2689 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4329 -3.5190 0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 -3.4071 -0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 -4.5842 0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5410 -0.6859 0.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8984 0.4446 0.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2916 -1.6014 1.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9984 -3.7051 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0123 -4.4061 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3966 -5.1082 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 1.0888 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 0.8499 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -1.3282 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 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 15 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 6 2 1 4 -1 12 1 14 -1 15 1 17 -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. > 2012-07-18 > 102153-82-2 > B3LYP/6-31G* > 6.3314 debye > -940.367311408 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.7535 0.1853 60.9296 2.1399 62.7363 1.4788 70.5152 2.7395 99.9649 0.5330 137.6222 0.9283 170.0246 1.1635 171.6318 3.3144 184.0019 2.0825 201.2915 3.8096 271.9423 1.9534 302.8067 1.4355 309.4557 3.5621 346.0614 2.6354 371.5208 2.2839 400.4793 0.7611 428.7149 1.0244 469.6640 1.4031 523.0365 3.2893 540.9697 1.9866 624.1623 10.9552 645.1981 2.6415 690.2390 2.1589 707.4208 26.1436 728.3807 40.2178 754.2595 18.6104 770.8015 13.1168 775.3842 7.3171 812.6416 9.1590 843.1739 14.9971 850.1521 6.1172 923.1207 47.8945 959.9037 1.0799 962.5881 64.0795 1001.1251 1.2187 1099.8526 37.6418 1141.6238 21.9801 1151.1618 2.8302 1168.5370 9.6663 1186.3518 11.5655 1197.5506 1.5704 1240.8756 18.9570 1326.4141 224.8914 1349.7229 7.1233 1364.8729 98.6981 1395.4444 381.7652 1404.9561 47.0711 1473.6901 34.6044 1489.0179 0.3544 1500.3072 11.3919 1504.5302 10.2261 1528.5190 13.9015 1619.8466 1.9363 1631.3792 139.6280 1654.6562 84.6322 1674.5949 8.7103 1681.2832 499.3420 3095.7314 10.1090 3180.8212 3.9043 3200.9745 4.8228 3224.9637 2.8481 3250.3600 3.5825 3253.5487 1.4601 > 0.65300 GHz 0.49414 GHz 0.33136 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$