NIST 06241403593D 1 1.00000 -532.46366 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 21 0 0 0 0 0 0 0 0999 V2000 -7.1960 2.9658 2.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6463 3.3395 1.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1642 2.7850 0.6154 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2227 1.8447 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7761 1.4743 2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 2.0280 3.1631 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 1.2064 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 -0.2546 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 -1.1050 0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6542 -2.3736 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6638 -2.3521 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8649 -0.9722 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5969 3.4283 3.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4117 4.1039 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0153 0.7057 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1019 1.7330 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 1.3580 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1480 -3.1597 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1999 -3.2074 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5884 -0.5670 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 7 8 1 0 8 12 2 0 12 11 1 0 11 10 2 0 10 9 1 0 8 9 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 13 1 0 2 14 1 0 5 15 1 0 7 16 1 0 7 17 1 0 10 18 1 0 11 19 1 0 12 20 1 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. > 2014-06-24 > R87839 > B3LYP/6-31G* > 0.8753 debye > -532.463656140 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.1164 0.0201 45.8084 0.3510 72.4819 0.1337 183.7024 0.5391 272.3101 0.4922 286.4413 3.7660 353.7234 1.9958 417.4275 15.4774 478.7181 4.1539 593.9919 4.0727 613.1901 4.9192 640.6003 1.8357 672.4897 2.9973 728.2902 19.5011 745.1079 19.8778 793.7331 10.2943 815.9265 15.4770 847.4715 3.4178 866.2159 2.0467 871.8762 10.4699 901.0340 3.3422 918.5593 6.3058 960.3506 5.9261 969.4780 4.4362 984.6743 0.3948 1034.7843 21.5497 1042.3226 24.4383 1087.8821 9.9199 1108.3703 4.3403 1157.2115 10.4071 1187.3857 19.0727 1214.9938 7.2882 1243.8364 3.1058 1251.6709 10.5939 1259.1539 8.1563 1291.3228 4.2139 1340.4972 2.3128 1361.4629 2.5914 1433.5265 0.4806 1446.8954 42.4006 1488.5592 5.7124 1521.2909 17.6395 1552.8808 19.6582 1592.9024 11.0531 1630.7856 4.2642 1652.3865 6.3245 3045.7440 14.5255 3132.1775 3.1000 3175.0968 6.6607 3191.4603 45.7822 3196.1506 13.9361 3263.9296 4.4178 3275.3467 1.3507 3303.2544 1.5109 > 2.45602 GHz 0.54372 GHz 0.49636 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$