NIST 07261419393D 1 1.00000 -783.34991 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 31 0 0 0 0 0 0 0 0999 V2000 3.0626 -1.9864 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 -0.7280 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -2.0751 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 0.4200 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -0.9249 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 0.3547 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 -1.0297 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 1.5125 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 1.4191 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 2.8848 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 0.1592 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 -2.2728 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 0.0924 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -1.1521 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 1.3457 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 -2.3298 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 3.7981 0.4292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 3.0583 -0.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 -2.8905 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 -0.6515 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 -3.0570 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 1.3845 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 2.3367 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -3.2009 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 -1.2195 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 1.9841 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 1.9521 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 1.0915 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 -3.2953 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 19 1 0 0 0 0 2 1 1 0 0 0 0 2 4 2 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 4 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 17 2 0 0 0 0 10 18 2 0 0 0 0 11 13 1 0 0 0 0 11 7 1 0 0 0 0 12 7 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 12 2 0 0 0 0 16 29 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. > 2014-07-26 > 87517-97-3 > B3LYP/6-31G* > 4.8648 debye > -783.349909295 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 52.2462 0.8229 57.5749 0.4362 94.0523 0.3668 112.0899 0.0639 177.0758 0.4768 184.2569 1.1435 197.6659 0.1870 245.3982 1.3229 248.0914 1.6116 298.8209 4.0837 313.4962 0.3261 344.1964 0.4857 398.9003 1.6453 433.2048 0.9921 446.3461 0.3261 481.9748 0.3046 497.0090 0.1632 528.9103 3.5556 536.5941 5.0954 571.3729 2.1830 594.2219 0.8281 621.5513 1.7692 645.2419 4.7097 702.5213 4.7973 726.7145 3.7273 749.5977 4.7379 761.8734 3.9822 766.1708 24.4353 788.9047 55.7243 820.8021 4.8201 825.0220 23.5617 877.7463 3.1405 879.8949 1.5194 895.8644 4.9375 904.3331 0.1070 939.1491 13.0803 954.9227 0.4297 976.8161 0.9099 996.3742 0.1931 1006.5783 22.9315 1027.2790 0.9710 1076.5940 3.3542 1077.6872 2.4781 1092.3642 1.3168 1121.2387 1.8038 1177.5736 12.0485 1205.4654 4.6148 1215.8785 3.9024 1232.4091 15.1669 1257.3838 12.7205 1281.5242 5.4362 1302.6762 8.0711 1327.3627 0.4140 1369.6352 32.1105 1383.3395 301.0072 1393.4454 72.3962 1419.8632 0.3988 1448.2850 1.2711 1457.1645 13.8249 1485.5038 4.6215 1503.3777 28.0099 1518.1113 7.5670 1527.2388 24.8041 1539.4432 1.9421 1579.6577 30.7437 1619.3680 115.3530 1625.4490 5.9833 1658.9900 16.5033 1666.6596 18.1169 1674.1447 36.1437 3046.7346 21.0552 3099.0714 14.1056 3133.4463 17.4876 3186.9623 7.0958 3192.2768 4.9814 3202.2661 32.8910 3207.9624 17.4720 3221.1910 2.7497 3239.8099 23.7507 3261.1441 1.5522 3274.0744 2.7750 > 0.58897 GHz 0.39837 GHz 0.24019 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$