NIST 07021519163D 1 1.00000 -647.99494 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 27 0 0 0 0 0 0 0 0999 V2000 1.4097 1.5358 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 2.9921 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 3.3654 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 2.1295 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 1.0027 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6274 3.1543 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 -0.3046 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 1.1833 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2143 2.0288 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 3.4465 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 3.9771 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6945 0.8485 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4725 3.7586 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 -0.3501 -0.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 1.7202 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 4.3736 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 1.9833 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 2.1589 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 -0.0453 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 -0.7988 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4725 -0.4590 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 -0.7997 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 1.5975 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9307 4.0872 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 5.0432 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 1 1 0 0 0 0 2 13 1 0 0 0 0 3 2 2 0 0 0 0 3 16 1 0 0 0 0 4 3 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 4 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 9 23 1 0 0 0 0 10 9 1 0 0 0 0 10 24 1 0 0 0 0 11 10 2 0 0 0 0 11 25 1 0 0 0 0 12 1 1 0 0 0 0 12 14 2 0 0 0 0 13 6 2 0 0 0 0 15 12 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. > 2015-07-02 > R64265 > B3LYP/6-31G* > 0.8750 debye > -647.994944043 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.8825 2.5352 86.4817 3.3245 151.9533 1.0870 194.7008 3.1875 252.0369 1.9108 254.1296 1.1244 299.3679 0.1274 312.9730 0.0799 364.1366 2.1426 375.2497 9.9357 385.9825 5.4056 422.1251 2.5584 477.2154 1.6021 481.6280 0.4911 540.7485 3.0920 578.7728 0.5397 585.0099 1.2315 628.9595 6.8408 657.5950 12.2426 700.6068 3.1219 720.9289 0.7713 728.9876 5.7916 779.1682 27.0281 792.7758 7.0429 800.4282 42.6243 818.5940 3.0582 832.9226 8.2446 870.9751 1.1287 922.1229 12.5377 927.4026 30.2347 941.3087 0.6453 978.4894 26.3742 1000.0506 0.2943 1000.6840 8.5183 1063.4064 12.8587 1077.4096 4.1433 1099.9369 14.3134 1118.8933 0.1974 1143.0580 51.5019 1166.8209 33.2418 1209.6066 67.2891 1225.5596 28.5377 1251.4953 20.5868 1268.8351 7.5616 1289.1018 8.7389 1314.6996 74.4006 1389.6547 25.3361 1414.4267 12.1541 1433.0518 8.7673 1450.2333 2.5114 1459.0591 11.5809 1504.0781 5.8399 1512.4943 2.0458 1581.9271 178.3509 1613.1846 247.0173 1633.6697 34.7466 1672.1374 227.3532 1714.0055 34.0329 1793.4365 299.3525 3017.2160 11.6229 3036.6119 6.7226 3075.3503 21.2590 3144.3598 17.9914 3154.5895 7.0663 3203.2984 12.9875 3227.8389 11.5707 3244.8938 3.1289 3254.0940 1.2375 3256.8526 2.9071 > 1.23863 GHz 0.51338 GHz 0.36531 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$