Acetyl chloride, 2-phenoxy- NIST 11071316233D 1 1.00000 -919.69665 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 6.7058 4.1946 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1964 2.8816 -0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 1.8504 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8890 5.1382 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8456 0.5653 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 2.0190 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2979 6.8685 -0.5034 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0402 4.8744 -0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 -0.5469 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 0.8885 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -0.3928 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 4.4062 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 4.4269 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9242 0.4674 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 3.0058 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4531 -1.5410 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 1.0236 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.2639 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 4 7 1 0 4 8 2 0 3 5 1 0 5 9 2 0 9 11 1 0 11 10 2 0 10 6 1 0 3 6 2 0 1 12 1 0 1 13 1 0 5 14 1 0 6 15 1 0 9 16 1 0 10 17 1 0 11 18 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. > 2013-11-07 > 701-99-5 > Acetyl chloride, 2-phenoxy- Acetyl chloride, phenoxy- 2-Phenoxyacetyl chloride Nsc 9808 > B3LYP/6-31G* > 3.0999 debye > -919.696649029 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.5105 0.0151 44.9109 0.2827 87.9714 1.1231 144.7264 10.9758 235.2492 4.2075 237.7984 0.4766 259.3987 1.2283 422.6895 0.0902 428.6570 19.7628 474.8022 6.6491 502.7463 3.8734 516.9634 3.4834 562.1103 27.5910 629.5522 0.8216 701.7666 11.1058 754.3788 117.5973 766.2241 57.6977 829.7608 0.1534 873.9589 130.8049 895.7628 6.0611 958.8176 0.1287 979.8501 222.2402 987.2825 0.2609 1015.0875 0.2708 1027.1814 0.1740 1055.0398 6.7528 1110.4476 5.2489 1125.0698 15.8044 1190.9076 2.4928 1209.1561 11.8899 1263.5061 0.3484 1286.1903 310.7405 1349.5218 22.0856 1371.0432 12.7014 1416.7468 3.1494 1501.8035 41.2587 1507.2007 21.2614 1547.9054 86.5462 1647.5806 23.9561 1664.6582 66.7361 1937.5569 273.8659 3020.0051 31.4595 3056.8764 10.2299 3188.5176 1.8972 3196.6334 12.6231 3211.2110 29.9436 3220.7336 13.8100 3222.7057 0.9730 > 3.05467 GHz 0.38593 GHz 0.34338 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$