NIST 07281410303D 1 1.00000 -935.73463 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 1 V2000 6.3582 1.9520 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 0.6947 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 2.0336 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.4778 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4204 0.6027 -0.4307 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 0.8720 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 -0.3807 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 0.8783 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 3.1099 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 3.9466 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 1.9024 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 3.4818 -1.1816 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 2.0236 -0.7496 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 -0.0899 0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 3.5553 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 1.5095 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 2.3393 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9184 -0.5192 -0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0582 1.6542 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 2.8353 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 3.0112 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6998 -1.4349 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -1.2701 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 4.8840 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 1.2738 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 2.6950 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 4.2040 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 0.5703 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 18 2 0 5 19 2 0 6 8 1 0 8 13 1 0 8 14 2 0 9 12 1 0 13 17 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 9 10 1 0 10 15 2 0 15 17 1 0 17 16 2 0 16 11 1 0 9 11 2 0 1 20 1 0 3 21 1 0 4 22 1 0 7 23 1 0 10 24 1 0 11 25 1 0 13 26 1 0 15 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. > 2014-07-28 > U307350 > B3LYP/6-31G* > 3.2002 debye > -935.734626176 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.0029 0.6409 33.3239 0.1892 50.4546 0.9915 58.6583 1.6717 80.8354 4.3133 98.3239 4.0072 159.8057 2.9232 181.6842 0.9598 203.7812 3.4022 260.8828 1.8220 291.0050 1.6155 328.0840 3.9961 377.7875 4.5541 391.5361 2.7521 422.3709 0.0814 426.2351 0.3028 430.9642 2.0466 463.8856 16.2863 519.4041 8.0039 527.8193 12.8737 530.2426 3.8795 551.2034 16.3563 567.2518 64.7494 642.8894 1.6807 649.0271 0.7656 680.9835 0.6029 704.1085 1.9140 719.4289 16.8869 728.3116 29.0339 780.4998 0.7142 790.1685 2.8346 818.0106 13.6957 853.3921 52.1037 856.0310 45.8579 859.3793 57.5479 873.7159 4.0047 891.9222 18.9360 912.2268 6.8571 928.3237 0.0062 972.6177 0.9769 983.1371 0.9781 1004.8877 1.6710 1033.7334 0.6745 1034.1913 10.6738 1122.8405 37.3614 1131.2892 21.1736 1137.1768 17.4115 1143.2506 4.2670 1193.0809 14.3209 1211.6586 0.6602 1263.0036 47.0516 1270.6918 238.9806 1296.8002 27.8001 1330.9463 5.8613 1331.9744 1.1163 1362.1190 105.9292 1374.7318 17.4529 1398.5416 391.7203 1444.8040 7.5216 1452.8151 55.0621 1534.8736 9.8287 1561.7940 252.9496 1576.2652 402.0787 1617.8858 84.8638 1655.2823 22.0809 1658.0959 26.0511 1670.7805 123.3137 1674.2331 5.8211 1763.7805 178.0557 3176.6479 13.1832 3197.1332 9.9300 3223.3588 5.1958 3227.7388 4.6418 3234.2366 0.7419 3253.8159 1.3504 3255.2203 0.9716 3279.3966 5.6624 3616.5015 14.0754 > 1.62120 GHz 0.11879 GHz 0.11163 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$