NIST 07161517373D 1 1.00000 -1920.43179 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 35 0 0 0 0 0 0 0 0999 V2000 7.6841 3.1228 -0.8195 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8123 2.9005 -1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7553 2.2139 -1.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6408 3.4318 -2.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6741 4.4689 -3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 2.2329 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 2.7225 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 1.8795 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 0.5499 -1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 0.0513 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7725 0.8956 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 -0.5115 -1.6702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8567 3.7072 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1465 3.5082 1.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9671 4.7829 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4443 6.1762 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4767 6.8788 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6398 5.0108 -0.6095 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8537 4.3688 1.4907 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5245 6.9859 1.1548 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8264 6.0748 2.2114 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 8.0077 0.5790 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 6.0808 -0.2457 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0950 7.1708 -1.1174 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6716 3.1780 -3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1415 4.1956 -4.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 4.5970 -2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1869 5.4257 -3.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 3.7571 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 2.2514 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 -0.9874 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7843 0.5143 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3351 4.0466 -4.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1968 2.9805 -4.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2626 2.3166 -3.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 29 1 0 0 0 0 8 7 2 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 10 31 1 0 0 0 0 11 10 1 0 0 0 0 11 32 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 25 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 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. > 2015-07-16 > R220418 > B3LYP/6-31G* > 5.1911 debye > -1920.43179472 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.8236 0.7073 27.5178 0.4817 36.2606 0.0475 38.6608 1.9791 39.8513 0.2413 52.7996 0.7299 79.5901 0.4497 82.8927 0.9494 95.4111 0.3844 100.3291 2.3868 115.0689 0.5627 133.0121 0.3867 137.0488 1.4488 160.5715 0.5225 183.7388 0.3274 184.2572 3.9454 217.1399 2.1082 246.0969 2.8214 258.3513 2.9767 263.9550 5.8148 271.0531 2.3524 294.0976 3.2200 299.9224 0.5024 320.1582 0.7867 342.8339 2.4898 350.4462 5.7683 360.1180 0.8480 379.9599 2.7261 388.9300 4.5649 422.7181 8.4384 427.2000 23.4676 436.9390 6.6069 466.1074 6.9756 491.6516 3.9378 521.8151 15.1640 529.7356 12.0554 565.3588 7.1323 580.2300 1.6568 619.7220 9.2476 650.0213 0.9484 653.0285 8.0643 657.0468 11.4022 696.6274 11.1131 720.3731 10.0805 742.1362 43.8366 747.8193 5.2347 768.6064 8.4976 821.5610 62.8475 839.8960 5.9177 855.6852 29.2624 917.9594 2.8679 966.7327 12.0819 973.5827 7.7099 977.5470 89.8204 1033.1214 32.1046 1057.7735 90.8633 1086.6611 21.9778 1102.4332 98.8487 1112.8325 54.5616 1137.0604 1.9880 1143.7918 6.4529 1170.3514 172.5201 1177.6357 20.5503 1186.2803 77.5777 1189.9400 55.2783 1211.8003 17.3233 1223.5488 136.0501 1226.9606 206.7951 1247.9417 186.2840 1259.4634 390.6206 1284.5545 61.2344 1292.6380 79.2839 1334.9612 3.5234 1339.9203 14.0541 1362.0610 208.0036 1367.7546 46.7550 1436.0298 177.2776 1453.2761 2.9673 1460.5462 10.0629 1488.5676 19.8167 1512.4811 1.2548 1520.2946 17.2112 1532.1376 7.9973 1538.4241 136.4950 1559.6395 40.1696 1632.0312 1.1251 1650.8187 1.6518 1798.3049 171.7218 1800.6733 446.9649 3043.0189 19.5376 3048.9178 67.7996 3101.2646 30.5630 3105.2633 16.6446 3195.7138 0.9113 3210.9635 5.4259 3218.7573 1.4241 3221.8862 1.8007 3231.5409 1.3820 3235.3293 1.0612 > 0.33585 GHz 0.12700 GHz 0.11370 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$