NIST 08031215033D 1 1.00000 -797.14533 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 6.2083 2.0684 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8259 0.8666 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 2.1279 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0694 3.2898 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0569 -0.2817 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 -0.2107 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 -1.5757 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 0.9823 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 -2.2606 1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8674 -1.9652 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3926 -1.5715 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3686 4.3467 -1.2483 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0720 3.0538 -1.6685 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6548 3.6641 0.3707 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 0.8409 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 3.0626 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -1.0998 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 1.0275 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8533 -2.4651 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6113 -1.2071 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1581 -0.7992 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 12 1 0 4 13 1 0 4 14 1 0 5 7 1 0 7 9 2 0 7 10 1 0 10 11 1 0 1 2 1 0 2 5 2 0 5 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 2 15 1 0 3 16 1 0 6 17 1 0 8 18 1 0 11 19 1 0 11 20 1 0 11 21 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. > 2012-08-03 > 2557-13-3 > B3LYP/6-31G* > 3.1826 debye > -797.145329333 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.1789 0.1118 47.1921 4.2464 92.9939 3.1454 102.7422 4.7359 125.6963 0.5811 128.6188 0.1646 156.4861 1.3186 231.5589 0.2303 284.3745 0.4617 313.1062 2.8244 329.5509 0.4255 370.7683 4.6488 416.9251 4.0117 434.6474 1.8492 484.8009 0.5774 544.6259 1.9127 578.7280 1.0238 622.2871 3.3510 633.7460 22.4875 662.6680 15.2839 712.7835 11.6191 730.9985 6.2763 758.8425 31.2884 836.0899 16.2157 843.5577 12.2072 919.9244 9.6624 955.7612 1.0087 999.0503 0.6231 1018.2350 8.5000 1033.6347 43.4742 1099.6213 82.4988 1120.3658 81.4871 1140.6222 55.6371 1181.3919 3.2564 1187.6109 250.7880 1207.1947 59.2858 1208.7021 20.8794 1217.7577 139.0426 1287.2984 410.4752 1336.7163 55.8323 1358.2538 243.3417 1372.3606 24.3335 1474.4176 15.4090 1506.0750 9.1186 1515.8681 11.2048 1533.8747 4.2023 1539.2304 9.9186 1649.4441 3.8234 1666.3574 11.2463 1821.6181 291.8006 3064.0033 30.5003 3140.2567 23.1154 3158.2516 24.7245 3206.0262 6.0552 3223.8376 1.7816 3227.4948 1.8632 3235.1303 3.6868 > 1.16244 GHz 0.42729 GHz 0.35116 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$