NIST 07241402413D 1 1.00000 -2184.71825 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 33 0 0 0 0 0 0 0 0999 V2000 2.0903 -2.7716 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 -1.7831 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -3.7344 -2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 -1.0113 -0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -1.6401 -2.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -4.6363 -2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 1.9671 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6879 0.6727 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 2.2700 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 -0.3278 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 -5.5680 -2.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -4.5369 -1.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 1.2672 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 3.9080 -1.1637 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 -0.0389 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 -1.9523 0.5086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 1.5999 -1.1397 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 -6.9189 -3.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 -5.9129 -3.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 -6.4882 -2.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 -3.3068 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 -2.2125 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 -3.1825 -3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -4.3554 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0886 2.7529 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7072 0.4354 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 -6.4929 -4.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 -7.8344 -4.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 -7.2049 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 -5.0042 -3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -5.6179 -4.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 -7.3828 -3.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -6.7317 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 2 0 3 6 1 0 4 15 1 0 6 11 1 0 6 12 2 0 9 14 1 0 10 16 1 0 11 20 1 0 13 17 1 0 18 19 1 0 19 20 1 0 7 8 1 0 8 10 2 0 10 15 1 0 15 13 2 0 13 9 1 0 7 9 2 0 1 21 1 0 1 22 1 0 3 23 1 0 3 24 1 0 7 25 1 0 8 26 1 0 18 27 1 0 18 28 1 0 18 29 1 0 19 30 1 0 19 31 1 0 20 32 1 0 20 33 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. > 2014-07-24 > U349702 > B3LYP/6-31G* > 1.4246 debye > -2184.71825473 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.8076 0.8471 13.9050 0.0682 30.5609 0.1262 34.4941 0.5835 50.2297 0.4881 56.0609 0.2790 75.0336 0.4269 85.9233 1.6814 92.9590 1.0197 99.9611 0.8403 101.7888 3.2831 124.3037 1.6937 176.7149 4.6404 206.5664 0.0814 224.2351 0.6842 233.6811 0.3095 248.0753 2.8236 287.9630 1.3441 292.0640 2.0953 296.7685 1.0455 321.8764 2.2309 335.4733 17.6170 337.1268 0.8711 375.2082 16.2095 449.4531 2.7394 501.2494 6.1940 528.6098 2.1229 538.9210 0.9948 552.7918 1.7452 569.7964 4.6268 580.8343 5.6662 620.3691 3.3923 637.9691 30.1039 678.3564 14.2028 705.2114 6.4968 763.7761 9.5760 779.5223 5.3469 807.8201 0.5629 815.7981 55.5495 817.8419 33.2067 875.1549 12.3273 902.0747 4.7406 907.7511 14.1037 935.1687 35.5122 948.5422 1.2874 960.4384 58.8412 1011.1760 78.3413 1050.2707 1.1645 1053.0154 19.4652 1097.2890 3.6388 1114.0299 102.4364 1133.8202 624.3703 1143.3508 2.3733 1165.1165 26.5439 1188.7382 14.1137 1207.7415 30.2471 1209.0167 33.0180 1225.0422 150.2052 1263.8772 93.0649 1305.2941 0.5543 1312.4315 59.6422 1312.8047 0.3586 1341.5632 222.2307 1351.8156 21.7111 1360.4267 182.7457 1426.8358 26.9446 1433.7601 45.3684 1442.5194 3.5224 1447.4246 4.6470 1484.9269 118.8202 1485.6619 20.7160 1492.5129 22.4321 1516.3738 9.3340 1525.2731 1.3726 1530.9485 6.5339 1540.4596 5.5116 1610.3215 2.3967 1617.6380 3.0630 1816.4624 192.2204 1863.6349 145.5376 3047.1540 24.1166 3056.5078 16.0450 3074.3125 0.4892 3081.7333 16.6213 3085.7839 31.5487 3092.8263 5.9099 3103.6702 0.8697 3114.0292 30.9484 3121.1727 3.9006 3123.7237 30.8471 3143.2758 32.3657 3226.0055 0.1922 3238.7207 0.3767 > 0.51807 GHz 0.09060 GHz 0.07996 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$