NIST 07291401573D 1 1.00000 -1465.63994 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 -5.1551 3.1417 1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5742 2.2188 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0577 3.1158 2.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 2.4847 -0.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 0.8376 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 -0.2834 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 0.5667 0.4746 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 -0.6076 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -0.4720 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 1.2882 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2826 2.4810 3.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 3.1491 2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3998 1.1648 2.8224 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1051 2.5391 4.5282 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6005 2.6294 3.6366 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5617 4.4700 3.1024 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9706 2.9614 1.5796 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.9926 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -0.3270 0.7870 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 1.3518 -0.6054 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 1.6646 1.4543 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 2.1519 1.9295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 2.6089 2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 4.1596 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 0.7643 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 -1.1492 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9435 0.0225 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 0.1300 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2374 -1.6061 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 -1.4066 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -0.1594 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 2 0 2 5 1 0 3 11 1 0 7 10 1 0 10 18 1 0 10 22 2 0 11 12 1 0 11 13 1 0 11 14 1 0 12 15 1 0 12 16 1 0 12 17 1 0 18 19 1 0 18 20 1 0 18 21 1 0 7 5 1 0 5 6 1 0 6 8 1 0 8 9 1 0 7 9 1 0 3 23 1 0 3 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 9 31 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. > 2014-07-29 > U352346 > B3LYP/6-31G* > 3.5979 debye > -1465.63994064 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.2981 0.3364 22.9854 1.7337 36.0424 0.4917 49.7233 0.7032 51.5620 1.1616 61.5893 0.5268 73.3430 2.7187 80.9209 0.8056 118.6267 0.9764 153.8105 0.8411 155.7612 1.2729 192.9405 2.5640 212.2723 1.1871 228.1086 0.2885 242.8095 1.8670 263.6727 9.4653 272.8203 3.2619 296.0231 6.5865 332.6598 0.6714 335.2188 1.3261 350.7230 2.7394 358.3605 9.7317 368.1756 3.2638 399.6841 4.5161 431.7731 2.9283 471.2062 8.0786 511.8246 5.0724 513.7780 14.1415 520.3403 0.9023 572.7987 0.4083 584.5646 1.7348 602.0104 7.9250 631.8627 48.1042 641.7702 35.1586 684.5806 11.6817 722.0338 25.0416 741.4236 5.6689 757.9173 12.2041 771.7188 2.1937 793.6293 0.9624 849.4215 7.7343 888.4545 2.4973 919.6186 3.7182 931.9519 10.9351 939.8477 16.2053 958.4492 7.7133 1008.6416 3.4914 1060.0836 35.2467 1098.6566 80.3540 1119.0016 301.2297 1129.8847 25.4281 1177.8067 236.1593 1181.7176 298.5669 1186.7623 18.9871 1199.8069 79.8250 1204.8945 62.5813 1213.4451 9.6584 1229.2437 144.5603 1242.1191 71.4252 1248.5556 225.2144 1260.6094 125.8596 1276.3008 191.8701 1296.6824 153.7057 1307.6702 113.2831 1324.1697 20.3377 1345.2810 1.9699 1381.4810 4.7870 1392.0532 12.9583 1396.4314 18.6424 1418.1469 31.2830 1432.7669 49.0648 1483.5303 84.4189 1515.9707 7.9761 1524.9689 3.6555 1537.1254 12.4026 1548.7863 0.5874 1763.8771 307.0017 1844.2831 239.1961 3067.7771 27.2931 3076.8563 17.1468 3098.0010 22.0884 3115.0329 16.7002 3137.2636 7.4134 3146.1356 9.1843 3157.1074 13.1238 3167.0583 1.5421 3178.6759 8.7016 > 0.57737 GHz 0.14017 GHz 0.12950 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$