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	hartrees
Energy at 0K	-612.340314
Energy at 298.15K	-612.343699
HF Energy	-611.830618
Nuclear repulsion energy	149.623192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3038	3.22
2	A'	3178	2936	0.46
3	A'	1989	1837	311.53
4	A'	1554	1436	13.39
5	A'	1491	1377	25.94
6	A'	1196	1105	176.49
7	A'	1032	953	53.70
8	A'	657	607	131.37
9	A'	484	447	8.95
10	A'	363	335	0.91
11	A"	3261	3012	0.88
12	A"	1556	1437	12.44
13	A"	1114	1029	4.12
14	A"	547	506	4.36
15	A"	146	135	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.515	0.000
C2	1.485	0.719	0.000
O3	-0.834	1.356	0.000
Cl4	-0.457	-1.208	0.000
H5	1.690	1.786	0.000
H6	1.920	0.250	0.880
H7	1.920	0.250	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4989	1.1837	1.7832	2.1142	2.1290	2.1290
C2	1.4989		2.4045	2.7362	1.0858	1.0882	1.0882
O3	1.1837	2.4045		2.5912	2.5604	3.0956	3.0956
Cl4	1.7832	2.7362	2.5912		3.6841	2.9244	2.9244
H5	2.1142	1.0858	2.5604	3.6841		1.7848	1.7848
H6	2.1290	1.0882	3.0956	2.9244	1.7848		1.7597
H7	2.1290	1.0882	3.0956	2.9244	1.7848	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.712	C1	C2	H6	109.736
C1	C2	H7	109.736	C2	C1	O3	126.967
C2	C1	Cl4	112.670	O3	C1	Cl4	120.363
H5	C2	H6	110.369	H5	C2	H7	110.369
H6	C2	H7	107.909

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

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

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