NIST 07241408303D 1 1.00000 -855.90586 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 1 V2000 6.6614 0.8611 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 0.1160 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 1.1884 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 -0.3095 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 0.0067 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 0.7547 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 1.1283 -0.3912 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 -0.5425 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 0.6306 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -0.1041 -3.1449 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 -1.5173 -1.5011 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 -1.0824 -2.8506 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 2.2256 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 3.6112 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 1.0457 -1.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 4.7262 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3956 1.1952 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1098 -0.1343 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 1.7695 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 -0.8949 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -0.3312 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 2.0359 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 2.1620 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 3.7698 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 3.6320 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 5.7088 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 4.6041 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 4.7344 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 7 13 1 0 7 9 1 0 8 9 1 0 8 10 1 0 8 11 1 0 8 12 1 0 9 15 2 0 13 14 1 0 14 16 1 0 1 2 1 0 2 4 2 0 4 5 1 0 5 6 2 0 6 3 1 0 1 3 2 0 1 17 1 0 2 18 1 0 3 19 1 0 4 20 1 0 5 21 1 0 13 22 1 0 13 23 1 0 14 24 1 0 14 25 1 0 16 26 1 0 16 27 1 0 16 28 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. > 2014-07-24 > U328350 > B3LYP/6-31G* > 4.3480 debye > -855.905863363 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.7209 0.2647 42.2269 0.2448 50.8039 0.3686 69.5247 0.2424 78.3669 0.8136 89.1926 0.1815 98.0670 0.4169 195.8848 1.2079 232.0286 0.9637 235.4334 0.4396 260.3704 4.0125 277.9952 1.3517 295.8769 0.1628 318.5417 0.3491 392.1079 6.2583 424.3894 0.0939 442.1596 0.2153 450.8351 3.7021 500.3550 1.3132 524.2625 8.3287 554.6122 15.4505 623.7975 14.8294 634.5008 2.5080 687.7506 13.7455 712.8375 36.8903 747.0487 0.8411 753.4370 14.3678 758.2681 9.9119 788.7181 11.6119 852.3158 0.1780 866.5187 3.1156 902.8638 6.6227 930.0104 0.5863 946.8264 16.2062 968.0754 0.2709 997.7003 0.0320 1021.1166 2.9129 1033.1806 4.2428 1052.6535 0.1084 1064.7616 13.6018 1109.5133 5.7538 1134.1192 4.0342 1162.8942 95.2875 1188.3044 179.3652 1193.8677 0.9309 1206.4827 17.5002 1218.7763 184.9946 1262.9864 380.0734 1275.3353 11.0029 1330.0543 1.8284 1337.0604 1.5112 1348.5273 2.3787 1361.0723 0.7490 1368.0842 2.0189 1427.6727 8.0602 1442.5937 1.3462 1452.1098 60.7819 1498.2286 5.3191 1504.5157 6.0343 1522.9581 0.2264 1530.8959 8.1679 1537.8006 6.1043 1545.0639 49.0465 1643.8650 3.7393 1657.4314 22.6030 1781.6034 349.4135 3045.5724 23.0571 3050.2455 19.5786 3080.2555 17.1120 3091.2528 5.3072 3113.2326 36.1440 3121.0392 29.9364 3141.5335 21.5741 3189.1759 0.4646 3197.7260 5.3579 3206.4839 22.4433 3214.7884 18.4104 3225.2740 3.1962 > 0.53654 GHz 0.51521 GHz 0.31355 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$