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	hartrees
Energy at 0K	-612.706717
Energy at 298.15K	-612.710030
HF Energy	-611.927118
Nuclear repulsion energy	149.104353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3043	4.72
2	A'	3081	2944	0.82
3	A'	1890	1805	277.24
4	A'	1486	1420	11.33
5	A'	1413	1350	18.83
6	A'	1142	1091	154.88
7	A'	983	939	53.86
8	A'	623	596	123.75
9	A'	458	437	11.30
10	A'	347	332	1.04
11	A"	3160	3020	0.99
12	A"	1492	1426	10.59
13	A"	1061	1014	2.35
14	A"	527	503	2.69
15	A"	145	139	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.535	0.000
C2	1.487	0.715	0.000
O3	-0.838	1.370	0.000
Cl4	-0.456	-1.217	0.000
H5	1.719	1.776	0.000
H6	1.906	0.230	0.880
H7	1.906	0.230	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4974	1.1825	1.8107	2.1198	2.1214	2.1214
C2	1.4974		2.4152	2.7393	1.0867	1.0884	1.0884
O3	1.1825	2.4152		2.6148	2.5887	3.0989	3.0989
Cl4	1.8107	2.7393	2.6148		3.6997	2.9060	2.9060
H5	2.1198	1.0867	2.5887	3.6997		1.7890	1.7890
H6	2.1214	1.0884	3.0989	2.9060	1.7890		1.7591
H7	2.1214	1.0884	3.0989	2.9060	1.7890	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.199	C1	C2	H6	109.226
C1	C2	H7	109.226	C2	C1	O3	128.249
C2	C1	Cl4	111.453	O3	C1	Cl4	120.298
H5	C2	H6	110.667	H5	C2	H7	110.667
H6	C2	H7	107.823

All results from a given calculation for CH₃COCl (Acetyl Chloride)

using model chemistry: QCISD/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COCl (Acetyl Chloride)

using model chemistry: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCl (Acetyl Chloride)