NIST 07101508253D 1 1.00000 -1060.31092 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 30 0 0 0 0 0 0 0 0999 V2000 3.0839 -3.6646 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -2.3016 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -4.4949 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 -1.6876 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -1.5586 -0.0751 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -5.8749 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 -4.0617 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 -2.3587 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 -0.2916 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 -0.2333 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 -6.7949 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -5.0000 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 -3.7245 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 -1.7884 -0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 0.4625 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 -8.2675 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -6.3658 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 -8.9618 1.0304 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -8.5286 0.7840 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 -8.7953 -0.9593 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -4.1640 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 -6.2295 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -3.0053 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 0.1741 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 0.3026 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -4.6483 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7139 -4.0245 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 1.5443 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -7.0866 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 2 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 4 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 7 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 15 9 1 0 0 0 0 15 10 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 12 2 0 0 0 0 17 29 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. > 2015-07-10 > 4394-00-7 > B3LYP/6-31G* > 2.4299 debye > -1060.31091734 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.4114 0.0361 19.5068 0.1924 41.8495 0.1320 67.6508 1.8164 74.5719 0.4091 113.7118 1.8251 131.1841 0.0077 160.7670 1.1892 207.2757 1.4438 215.3758 0.8261 271.2759 1.9222 275.7847 3.9831 310.8298 7.6390 327.2508 0.3811 360.1518 3.2938 392.9306 1.8648 431.6979 0.3363 433.2072 2.0199 461.9821 0.6204 510.2932 11.7525 521.7720 4.0700 540.6031 0.0179 575.5151 0.4633 592.9948 138.7079 606.3792 8.8681 639.8395 9.9683 641.9664 31.7453 655.6957 10.5075 659.1105 2.7305 690.7586 22.8641 711.6439 18.5757 741.4499 24.3142 762.0460 3.5503 775.8478 55.2044 797.5345 15.4186 813.9403 32.3546 824.4228 0.1030 869.8368 1.6310 893.6092 27.0946 924.9049 0.2483 963.4922 51.7043 986.4162 0.0278 994.8499 1.0653 1006.4362 0.9707 1014.5202 12.2538 1073.2300 29.9315 1102.0329 65.2890 1118.7170 3.9133 1122.9855 57.9755 1136.7172 111.6563 1183.8633 257.2292 1205.5861 22.1726 1208.4756 51.0447 1212.6139 199.7475 1242.3217 9.2571 1272.9147 70.1602 1317.4451 128.9959 1343.1922 184.6211 1351.2527 160.2420 1354.2796 138.2178 1372.6790 28.1855 1403.0256 46.7562 1455.4051 256.0890 1478.7598 63.1146 1519.5441 250.3007 1545.5496 198.5656 1586.4018 52.2874 1636.5027 328.8402 1653.9951 167.8737 1671.6680 11.6681 1687.2029 364.9875 1813.7697 443.8959 3171.8836 26.4751 3198.0938 15.2870 3202.0566 2.7437 3222.0776 3.9412 3228.4426 4.9156 3235.1136 7.1993 3287.1671 7.1656 3585.8696 118.9561 3692.5123 88.9496 > 0.68226 GHz 0.16099 GHz 0.13334 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$