NIST 06081521443D 1 1.00000 -1383.85848 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 43 44 0 0 0 0 0 0 0 0999 V2000 6.5926 1.6353 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2325 0.4345 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 -0.6374 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -0.5173 -2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 0.6727 -2.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4642 1.7338 -2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 3.3336 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 3.4866 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 4.2871 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 4.9344 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 4.7914 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1758 3.9848 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5368 3.9085 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2271 2.7429 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3115 2.6263 0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3072 0.3147 1.1898 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 2.8712 -2.7567 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8781 0.7844 -4.2266 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 -1.5412 -2.9884 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 -1.7736 -0.2809 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 4.4367 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 5.3504 -2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 5.0773 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 3.0402 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 2.2289 -2.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 0.8489 -2.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 2.7208 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 2.9731 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 5.5666 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 5.2953 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 4.9883 -3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 5.4033 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 6.3722 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 6.0624 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 5.2059 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 4.4584 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 2.4374 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 3.1928 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 2.7783 -3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8994 2.1091 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 0.2873 -3.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 0.2504 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.9354 -2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 16 1 0 0 0 0 2 3 2 0 0 0 0 3 20 1 0 0 0 0 3 4 1 0 0 0 0 4 19 1 0 0 0 0 4 5 2 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 1 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 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. > 2015-06-08 > R433248 > B3LYP/6-31G* > 4.3309 debye > -1383.85848220 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.0324 0.0411 18.4983 0.0186 27.2711 0.1326 41.1811 0.1412 48.6966 0.8820 64.2528 0.0932 78.7328 0.0068 86.6265 0.3700 120.1333 0.0399 130.0465 1.5410 135.2834 0.0027 162.6983 0.6827 173.6790 0.0514 198.9175 2.0196 214.0417 0.7169 231.2364 2.1832 243.9213 0.1044 256.5684 0.0865 263.4335 0.3859 264.7349 0.0787 273.5498 0.2940 296.1968 0.2671 302.2323 1.4126 308.8997 1.2433 322.5940 0.0783 337.2564 0.0993 349.5643 0.9179 360.4205 0.7813 391.4230 0.2174 399.4053 0.4391 409.8862 1.6093 428.1524 0.0989 443.7692 0.2620 461.0650 2.7651 472.9232 1.2589 479.8432 0.8362 503.8739 3.3345 542.3221 0.6347 580.4441 3.0298 582.3997 0.1740 585.7285 11.3558 603.0042 20.0464 622.6512 3.8555 628.8413 4.6458 654.3034 0.0948 720.1018 15.2898 728.5124 10.1387 749.4254 3.1399 756.8391 1.4613 816.9370 12.6368 837.8933 0.4686 840.2668 6.3124 853.8473 7.8483 869.3641 77.3886 882.8863 0.1671 921.5471 0.4915 941.0420 28.3846 948.2757 4.0235 962.2775 0.4149 966.5469 0.3427 972.7826 1.1251 1018.6456 157.0952 1032.8607 0.6535 1038.9816 23.0857 1057.3658 0.3936 1095.0120 2.2823 1109.8271 35.1931 1114.9307 50.0037 1143.8793 7.7069 1149.1873 4.8891 1184.5796 5.7271 1197.2736 0.9932 1207.3338 57.3707 1225.8903 380.6385 1234.7409 11.1939 1253.2783 262.9166 1259.6156 0.3862 1315.6107 10.0981 1335.8320 0.3325 1336.2018 1.1115 1343.8812 1.4717 1348.6847 1.3536 1355.1012 129.2743 1362.3338 5.2313 1414.5901 0.8281 1428.5114 4.8261 1441.7113 1.2161 1450.7622 5.4301 1455.7741 11.2931 1457.0880 17.9426 1511.4733 0.4881 1521.4276 1.1694 1523.6388 4.6624 1526.2505 2.1878 1530.4283 8.9254 1537.3232 3.5067 1540.3743 3.9035 1543.3083 329.4526 1549.5311 13.6156 1555.7421 79.0119 1556.3735 147.1484 1637.3162 5.6721 1661.9536 12.2197 1669.6441 2.1404 1687.1410 43.2816 1858.2651 455.6698 3024.2329 15.1326 3041.8659 16.8689 3044.4738 25.5388 3046.7878 47.6775 3053.6464 25.8240 3055.1091 1.5838 3078.8234 23.6446 3108.6665 58.7896 3111.2980 1.7716 3113.4236 31.5068 3117.1265 77.3685 3122.6846 27.2312 3127.4359 31.1812 3198.8831 9.2237 3213.8631 6.3730 3219.7214 3.9128 3235.8517 5.3195 > 0.25953 GHz 0.14596 GHz 0.12149 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$