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	hartrees
Energy at 0K	-613.470015
Energy at 298.15K	-613.473274
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3070	4.67
2	A'	3085	2955	0.32
3	A'	1910	1830	330.65
4	A'	1432	1372	12.31
5	A'	1364	1307	29.45
6	A'	1114	1067	176.08
7	A'	970	929	34.65
8	A'	610	584	135.57
9	A'	444	425	17.01
10	A'	341	326	1.24
11	A"	3174	3040	0.06
12	A"	1436	1375	12.84
13	A"	1027	983	3.16
14	A"	520	498	1.59
15	A"	141	135	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.534	0.000
C2	1.478	0.726	0.000
O3	-0.847	1.360	0.000
Cl4	-0.448	-1.218	0.000
H5	1.703	1.794	0.000
H6	1.905	0.239	0.883
H7	1.905	0.239	-0.883

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4909	1.1831	1.8082	2.1192	2.1197	2.1197
C2	1.4909		2.4099	2.7368	1.0918	1.0944	1.0944
O3	1.1831	2.4099		2.6091	2.5866	3.0992	3.0992
Cl4	1.8082	2.7368	2.6091		3.7018	2.9045	2.9045
H5	2.1192	1.0918	2.5866	3.7018		1.7996	1.7996
H6	2.1197	1.0944	3.0992	2.9045	1.7996		1.7652
H7	2.1197	1.0944	3.0992	2.9045	1.7996	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.302	C1	C2	H6	109.194
C1	C2	H7	109.194	C2	C1	O3	128.273
C2	C1	Cl4	111.748	O3	C1	Cl4	119.978
H5	C2	H6	110.806	H5	C2	H7	110.806
H6	C2	H7	107.499

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

using model chemistry: B1B95/aug-cc-pVDZ

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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Number	Element	Mulliken
1	C	-0.004
2	C	0.718
3	O	-0.379
4	Cl	-0.119
5	H	-0.143
6	H	-0.037
7	H	-0.037

	x	y	z	Total
	2.868	0.215	0.000	2.876
CHELPG
AIM
ESP

	x	y	z
x	6.582	0.404	0.000
y	0.404	7.933	0.000
z	0.000	0.000	4.793

<r²>	101.235
(<r²>)^1/2	10.062

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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