NIST 07281416433D 1 1.00000 -691.36686 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 29 0 0 0 0 0 0 0 1 V2000 -0.6489 -3.1955 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -1.8324 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -0.7014 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -1.7074 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 -0.4570 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 -0.7670 -0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 0.6731 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4960 4.0782 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 2.8272 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4980 2.0177 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 0.7931 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 2.3306 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 0.2207 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 1.4291 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 -0.0992 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -3.2115 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -3.9832 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 -3.4426 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 -0.8866 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 0.2608 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 -0.6621 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -2.5944 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4729 4.5539 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 3.9560 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7308 4.7169 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6204 0.5631 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1166 3.2694 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 1.6776 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7084 -1.0507 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 6 13 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 15 2 0 15 13 1 0 13 14 2 0 14 12 1 0 10 12 2 0 1 16 1 0 1 17 1 0 1 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 8 23 1 0 8 24 1 0 8 25 1 0 11 26 1 0 12 27 1 0 14 28 1 0 15 29 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. > 2014-07-28 > U307595 > B3LYP/6-31G* > 1.3197 debye > -691.366857953 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.0385 0.4439 32.5813 2.1609 51.4510 1.2151 79.9671 1.7730 97.6754 1.1041 119.6225 0.2295 151.7812 1.1588 167.9673 1.2949 199.7704 2.0470 224.0200 1.1524 250.3961 1.1359 257.3596 0.5204 280.0146 5.3741 371.6868 8.1114 385.6936 0.7211 400.0377 0.3136 415.5746 2.0657 430.4197 0.0943 472.5179 3.7946 484.9666 2.0313 531.3349 8.0763 559.1286 19.3843 647.2701 1.4119 707.9155 1.5977 731.3236 4.4036 747.8367 4.0823 780.8649 12.7105 812.8902 3.2147 837.8050 3.2766 848.7188 44.3556 874.6882 11.7665 876.9183 16.4317 930.9074 1.4285 950.1727 0.7327 969.6024 14.2434 985.5229 29.1734 1018.6653 2.9958 1031.7832 3.9856 1080.7650 51.7719 1108.8975 221.1036 1121.8824 1.5777 1137.0870 16.2570 1163.1473 537.2096 1185.6870 0.7389 1199.0495 17.9068 1219.1063 13.1533 1238.6793 490.6229 1255.6985 117.1105 1300.2207 121.5109 1337.7272 1.7789 1361.8819 17.2506 1401.7126 54.3070 1437.3281 18.7297 1443.4341 1.6026 1467.9627 1.2386 1500.3577 42.9681 1500.9591 11.1760 1503.7485 2.5843 1517.6900 48.0510 1521.3621 5.5542 1533.0417 14.7712 1535.3858 59.0340 1560.2349 220.0402 1644.0285 8.4223 1671.3258 16.4782 1714.5825 186.7481 1802.1899 156.7075 3024.0081 58.9131 3032.5650 5.6496 3039.1353 55.6484 3076.4898 5.9177 3082.0156 44.7103 3084.5458 28.9540 3134.8768 18.8655 3156.3234 29.4917 3199.9208 7.0350 3200.3784 2.2730 3208.8936 7.6596 3223.4226 7.3853 3225.2366 11.1541 3251.8018 1.9550 > 2.26719 GHz 0.21159 GHz 0.19870 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$