NIST 07071517563D 1 1.00000 -1234.88778 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 25 0 0 0 0 0 0 0 0999 V2000 0.9526 -0.5366 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -0.1514 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9545 0.6384 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5454 2.1099 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 3.1801 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7249 3.1445 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 2.3439 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 2.3273 2.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 -1.7360 -0.1243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 0.6865 -1.6987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 -1.2059 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 0.3495 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -1.0515 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 0.6000 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 0.0145 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9088 4.1594 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 3.1242 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 3.2110 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 3.9943 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 2.2357 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4865 1.5825 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 2.3561 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 3.3184 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 1.6922 3.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 3.3702 3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 2.0957 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 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. > 2015-07-07 > 500004-41-1 > B3LYP/6-31G* > 2.6598 debye > -1234.88777832 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.0788 0.1806 85.3833 0.4001 152.2988 0.2208 159.4358 0.2573 211.8667 1.6060 224.6277 0.9432 238.8698 0.1652 254.3498 0.0435 287.8213 0.8761 292.8295 0.0947 302.2455 0.4778 315.0181 0.1322 319.9145 2.6142 362.7631 1.7026 371.6175 1.2084 400.4130 1.2333 437.5884 3.1081 483.4349 6.1604 489.2316 7.3910 598.2030 50.3558 660.8198 55.7430 741.8298 16.7545 794.6228 8.6697 848.3893 0.9634 888.9590 10.2218 923.1378 2.9017 949.8089 2.2188 979.7776 1.2451 1023.7783 1.6274 1031.6881 2.8927 1051.3292 11.1187 1085.0912 3.2567 1103.1070 51.8741 1117.0758 8.3190 1197.3174 21.9029 1218.0372 8.3755 1230.6492 16.5148 1261.0591 11.8100 1340.7592 3.5497 1356.2766 0.6080 1395.8968 6.6129 1401.8578 0.1779 1429.3175 2.9960 1442.2742 2.7613 1446.8959 14.7646 1454.1763 4.7894 1496.1295 1.4072 1506.7276 7.6826 1514.0997 1.0142 1517.2853 3.5957 1525.5848 3.2931 1528.1452 1.8590 1534.7393 6.0884 1537.4991 4.2758 1543.9760 1.5557 1551.3894 15.1333 3031.1510 27.4238 3042.1283 17.8408 3045.7737 18.7056 3050.9218 26.8989 3055.0794 14.0570 3081.8495 8.6908 3098.5921 3.3905 3104.9306 6.0354 3109.2247 46.9675 3114.4541 14.1854 3118.2288 44.3116 3120.1242 34.4563 3123.2987 33.5514 3128.3121 37.8766 3157.8687 10.0224 3182.6250 5.6733 > 1.24772 GHz 0.63519 GHz 0.58911 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$