NIST 08091210383D 1 1.00000 -454.25272 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 28 0 0 0 0 0 0 0 0999 V2000 -0.0517 -0.1427 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 0.6431 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 2.1636 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 2.9582 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 4.4787 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 5.2711 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6174 9.7340 -0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3856 9.0822 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5972 7.5773 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 6.7917 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 -1.2240 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 0.0947 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 0.0949 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 0.3579 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 0.3577 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 2.4486 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 2.4488 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 2.6723 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 2.6721 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 4.7651 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 4.7653 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 4.9864 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 4.9862 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 9.4057 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 9.4059 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 7.3111 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1964 7.3108 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 7.0761 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 7.0763 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 6 23 1 0 8 24 1 0 8 25 1 0 9 26 1 0 9 27 1 0 10 28 1 0 10 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. > 2012-08-09 > 463-18-3 > B3LYP/6-31G* > 1.8899 debye > -454.252724870 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 36.2967 0.3193 54.3612 0.4034 63.3197 1.0060 85.1585 0.5327 113.7798 0.4085 136.8744 1.0135 138.7047 0.7654 159.3586 0.1182 173.7977 0.4195 218.0256 0.1339 247.7604 1.4911 253.7704 0.0015 370.0204 1.5154 404.8522 3.2624 484.4408 0.8850 515.4698 3.8882 739.0912 5.0900 743.0499 0.1926 759.1747 1.4287 790.8862 0.0518 842.4182 0.0723 905.8177 1.7315 911.9630 0.6122 987.6894 0.0006 995.8081 3.2387 1015.9222 0.4717 1036.5484 7.9586 1053.3588 0.2448 1064.4963 1.9596 1070.6744 18.9302 1074.0003 1.2204 1081.9558 79.9904 1098.9725 7.1072 1152.1068 1.0108 1212.8084 1.0050 1233.3431 0.8013 1247.8187 3.1896 1267.1977 0.2334 1292.6849 1.3432 1303.3140 0.0158 1328.4580 0.3204 1338.5834 0.9472 1339.3881 0.4589 1342.7561 0.5989 1354.7346 0.0141 1355.2568 0.0027 1381.9901 0.2649 1413.9564 1.8924 1427.9723 0.1879 1429.2667 0.0660 1445.0202 1.1794 1459.8627 28.0578 1514.1637 0.0505 1514.6007 0.0058 1517.8393 0.1960 1520.9291 0.6213 1526.6315 0.0202 1531.4490 5.8302 1533.3343 1.4173 1539.8313 0.1402 1544.8230 4.5190 1555.7134 0.9027 3011.3439 0.9131 3011.7860 0.1546 3015.3236 1.7220 3017.5313 1.3970 3025.1474 11.6097 3029.5715 131.9386 3031.4205 0.1306 3034.8403 25.8154 3035.2236 0.2275 3041.0949 1.1366 3041.7801 41.2490 3045.7662 82.7057 3052.3838 1.9386 3063.8544 1.3414 3068.8767 25.2473 3075.9680 102.5884 3096.6418 118.7758 3106.0437 71.1243 3111.2345 44.4875 > 8.94984 GHz 0.24232 GHz 0.23908 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$