NIST 07071510513D 1 1.00000 -441.42923 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 6.1560 1.7722 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 0.4779 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 1.9547 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 2.7833 -0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 -0.6387 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 -0.4504 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3876 -2.0292 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 0.8333 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2918 -2.4898 1.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6191 4.1152 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7320 0.3690 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 2.9450 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 -1.3122 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8614 -2.7628 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4446 -2.0703 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 0.9750 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -1.8171 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 -2.4601 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5017 4.7484 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1877 4.2642 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 4.3974 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 3 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 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. > 2015-07-07 > 5071-96-5 > B3LYP/6-31G* > 2.7348 debye > -441.429234254 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.1094 0.5555 79.3748 2.9403 140.5835 1.9976 207.7591 3.0112 213.6128 1.9115 274.1936 8.4998 280.2137 29.2678 325.0862 3.9574 357.3297 13.8589 458.8692 1.4073 470.3507 2.5579 531.7643 3.7251 580.7441 7.7848 648.4346 4.5796 711.0749 11.4943 744.5851 21.9386 793.8516 22.4798 874.7210 8.8269 881.8354 28.3636 889.6840 24.4092 908.8834 88.3900 958.6580 138.8183 962.1354 14.2538 1012.5757 0.5948 1088.9146 37.1335 1098.7873 43.0812 1121.2789 3.7069 1169.6869 0.0850 1185.3362 34.4108 1185.6294 2.2710 1205.9229 1.5322 1224.5711 2.8265 1305.3496 189.7158 1337.6873 33.6613 1371.6444 21.8003 1384.1090 28.7298 1405.6596 0.6130 1491.7896 50.4071 1504.2215 2.6361 1514.9357 3.6861 1520.0335 5.5254 1535.8805 35.5877 1540.4272 28.2670 1641.0273 55.8613 1667.6311 68.5017 1705.1981 18.8369 3024.4187 55.2600 3055.7040 42.8189 3082.8811 45.1573 3098.0272 22.3790 3155.9491 26.8062 3174.6314 6.7529 3191.6062 20.9436 3194.2141 11.9263 3227.4574 11.3860 3449.5711 1.4834 3532.9519 0.4159 > 2.75988 GHz 0.78293 GHz 0.64404 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$