NIST 07281410513D 1 1.00000 -1284.98484 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 37 0 0 0 0 0 0 0 0999 V2000 5.7883 1.0265 -1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0487 -0.2056 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 2.0451 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6606 -0.4113 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 1.8004 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 3.3603 -1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 0.5824 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9999 -1.9548 1.0621 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.8466 7.9458 -2.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2506 7.0507 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6239 3.9495 -2.4303 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 3.8705 -1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7326 6.8726 -1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0854 3.9120 -2.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6866 4.9794 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2037 4.9509 -1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7099 5.8978 -0.6716 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8725 4.1767 -2.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1548 5.9813 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 1.1801 -2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5408 -0.9982 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 2.5758 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 0.3978 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9298 8.0540 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6637 7.5283 -3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4055 8.9496 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4789 7.4766 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7370 6.0659 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 4.8166 -2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5006 6.4298 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2356 7.8511 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4153 2.9254 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4612 4.0485 -3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 5.9860 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3432 4.8352 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3412 6.3989 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5699 4.9713 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 4 8 1 0 6 11 1 0 6 12 2 0 9 10 1 0 10 13 1 0 11 14 1 0 13 19 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 17 19 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 5 2 0 5 3 1 0 1 3 2 0 1 20 1 0 2 21 1 0 5 22 1 0 7 23 1 0 9 24 1 0 9 25 1 0 9 26 1 0 10 27 1 0 10 28 1 0 11 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 15 34 1 0 15 35 1 0 19 36 1 0 19 37 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 > U321718 > B3LYP/6-31G* > 4.0612 debye > -1284.98483537 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.5524 0.0681 15.3665 0.3345 29.4578 0.0092 43.5133 0.9877 53.4786 1.0543 70.1967 0.6071 80.9810 1.6986 84.8793 1.0047 93.1748 3.4722 122.1156 0.7002 147.6043 1.6213 167.4757 0.9614 199.2621 0.9102 213.8595 2.1879 253.6225 0.2384 261.7360 1.4401 284.8740 1.5330 315.0473 1.0812 318.5215 14.3548 353.1373 4.9893 387.1050 4.3205 423.2861 3.6094 424.9022 1.9486 470.6040 14.9197 498.3980 20.3754 523.7445 22.4400 556.9030 15.2324 588.0605 4.5324 632.1588 18.2873 644.3006 7.5182 673.8940 13.9831 714.6966 3.6016 736.2343 21.8991 754.5846 3.5941 774.0064 12.6626 784.1619 80.2360 803.1781 39.2941 816.6939 1.0991 847.7354 3.3475 859.8778 32.8306 904.3068 14.1906 919.5032 0.9212 972.0009 8.6623 975.6515 1.1507 976.7983 0.7205 995.2459 18.6166 1025.7855 47.1127 1038.8580 3.0650 1039.6426 5.9548 1070.0305 0.1544 1076.0840 22.9426 1108.2344 54.8961 1118.2636 19.8599 1139.4970 7.5232 1143.8717 23.3614 1167.0754 132.8332 1206.6662 161.4524 1211.0257 4.0190 1220.7055 180.5382 1229.8386 64.6483 1284.2312 11.9186 1312.6871 0.7731 1330.1862 62.5598 1334.5835 24.7459 1344.9981 10.8498 1347.6307 17.9101 1348.5941 9.9738 1356.7464 70.7780 1385.4620 314.8160 1408.1920 17.0765 1431.6824 15.6428 1440.7899 2.5040 1443.0867 25.3443 1449.1269 14.2027 1489.5540 9.3066 1495.8870 28.2447 1516.2019 14.8491 1517.8831 15.9456 1520.7707 0.0709 1530.1209 1.6522 1530.5435 5.4879 1536.9877 17.4965 1543.6672 4.4136 1622.1179 1.8721 1650.3551 62.6959 1763.8741 327.4115 1814.2892 161.8119 3028.3804 19.7999 3044.5442 13.1542 3048.1714 35.3460 3056.6939 7.2292 3058.1094 13.0423 3086.9493 20.3403 3087.3526 8.9385 3092.7129 19.9097 3098.7501 22.4409 3112.5396 52.0685 3117.6211 40.8233 3144.1816 25.0275 3176.0211 9.5953 3206.9382 4.3350 3217.0238 0.3666 3228.2466 3.7301 3230.6185 1.6723 3550.9662 16.1137 > 0.54100 GHz 0.10716 GHz 0.09514 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$