NIST 07021416043D 1 1.00000 -1003.18503 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 31 0 0 0 0 0 0 0 0999 V2000 0.5162 -0.2492 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 0.4904 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 0.5555 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 1.2838 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 1.3680 -0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 2.0412 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 3.5491 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 1.7242 1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 4.2641 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4269 5.7841 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7299 6.5083 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6510 8.0256 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -0.3333 1.1039 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 0.2487 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 -1.2829 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 -0.0092 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 1.5033 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 1.0609 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.4494 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 1.6029 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 1.7985 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 3.9397 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9320 3.7471 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3199 3.8577 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7543 4.0470 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6050 6.1902 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1678 6.0027 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5508 6.1020 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9883 6.2878 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 8.5133 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8617 8.4655 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4284 8.2789 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 3 4 1 0 4 8 2 0 7 9 1 0 4 5 1 0 9 10 1 0 2 3 1 0 10 11 1 0 5 6 1 0 11 12 1 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 6 20 1 0 6 21 1 0 7 22 1 0 7 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 12 32 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. > 2014-07-02 > R28287 > B3LYP/6-31G* > 3.8109 debye > -1003.18503416 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.4873 1.1989 28.4372 1.3671 31.0901 1.0073 47.6975 0.1424 67.3171 0.1303 79.7007 1.0777 101.4534 0.5471 112.4543 1.2485 129.0559 0.2381 133.7969 0.1342 141.9805 0.2217 204.5574 0.8151 242.9747 0.0325 260.6766 2.4956 267.5152 2.7246 304.0995 2.2941 356.1655 30.7682 432.5499 0.9114 444.9025 4.5662 538.9132 0.3193 593.3101 5.5693 679.2766 18.1406 740.6581 3.9870 749.8810 35.9663 756.5723 6.8277 761.8902 7.1995 810.1812 0.1774 861.8817 1.5471 889.5824 5.4023 904.1090 2.4573 925.6084 8.9643 990.8925 14.2416 1020.5646 2.7089 1026.5014 7.9616 1050.0282 2.4453 1060.8132 0.6348 1062.9367 3.6049 1073.9950 0.7112 1079.5378 2.4935 1081.2152 20.3353 1148.1586 14.8013 1168.0831 0.3699 1202.7207 318.1019 1216.0041 102.9624 1253.7413 7.9862 1270.6733 1.9550 1287.5855 59.5918 1298.7684 3.0507 1309.1164 7.5503 1333.8022 0.2517 1339.4180 3.0609 1340.8236 1.0380 1347.0193 0.6663 1352.4215 0.0601 1364.6051 175.2235 1399.2903 2.5298 1420.6631 20.2514 1426.0052 4.7088 1439.9976 2.2043 1443.4720 6.2805 1493.7208 10.9787 1513.6754 5.4833 1515.6943 0.2482 1516.8319 0.1977 1518.0378 4.5023 1525.8306 1.3831 1527.8840 7.7063 1528.3393 6.1720 1536.2718 0.5322 1543.7099 4.7728 1821.9500 166.5954 3014.2326 0.6107 3017.8050 7.9655 3028.4321 60.4835 3037.3434 0.5712 3042.0072 33.3689 3045.7164 24.8183 3048.2345 9.6505 3050.6669 9.9765 3069.4374 48.4022 3079.8963 5.7161 3084.3891 1.5473 3085.5429 32.5608 3094.5265 31.1789 3097.3109 29.4133 3106.6942 68.8194 3112.5526 43.7442 3124.9591 3.9218 3142.0641 25.8039 3155.7173 20.8006 > 1.90724 GHz 0.14058 GHz 0.13501 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$