NIST 06181211493D 1 1.00000 -629.44229 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 1 0 0 0 0 0999 V2000 0.7792 0.8689 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 0.7723 -2.9768 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -0.0324 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -1.1627 -2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -2.4448 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -3.6786 -2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 -4.8822 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -4.8664 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 -6.0738 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 -3.6511 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 -2.4524 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 1.8372 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 0.5279 0.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 1.4634 -2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 1.3462 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 -0.4848 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -0.7389 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 -1.4102 -3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 -3.7007 -3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 -5.8317 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 -5.8805 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -3.6389 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 -1.4979 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 12 2 0 0 0 0 1 3 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 2 1 0 0 0 0 3 16 1 6 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M CHG 1 13 -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. > 2012-06-18 > B7434 > B3LYP/6-31G* > 6.5154 debye > -629.442289438 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.0768 1.1771 52.5230 3.4337 86.6025 0.3236 121.2312 9.4359 172.8101 1.5097 206.2272 16.5730 281.0652 23.2091 312.1340 8.4380 322.2269 32.9024 330.3648 94.9870 339.7492 4.4925 372.5625 30.1779 425.5628 1.0488 426.9667 1.4184 488.5914 6.3227 528.5887 8.9565 557.5904 10.0247 655.1684 2.4472 678.7795 8.9061 712.3772 3.0178 769.5940 5.6093 787.4859 9.2918 817.8631 0.7309 826.5328 28.8765 840.6420 65.2483 857.8880 36.8538 933.4132 4.8985 963.2680 86.7677 990.3608 1.6033 1029.1849 40.0554 1037.2021 1.0811 1047.4083 25.7153 1131.2429 23.7858 1159.9842 30.0546 1201.3101 15.3119 1204.1077 52.7541 1214.5024 79.3080 1218.1759 106.0860 1231.6100 9.9255 1279.0137 36.7040 1305.1964 37.3711 1346.5430 14.8654 1360.8036 42.0934 1391.5676 81.4472 1393.6464 58.3871 1425.7274 21.2766 1481.9191 24.9903 1519.0019 7.8739 1563.5288 173.5081 1647.7389 32.4546 1671.7686 3.4451 1714.1767 58.0781 1732.4355 329.0967 3005.5016 22.7430 3047.4979 31.6698 3056.0942 51.0614 3101.1754 173.6001 3133.5861 54.6946 3159.5411 22.6928 3192.5282 32.0620 3347.5636 29.0186 3447.4392 15.7211 3747.2235 20.1215 > 1.91785 GHz 0.39171 GHz 0.34140 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$