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	hartrees
Energy at 0K	-613.398861
Energy at 298.15K	-613.402104
Nuclear repulsion energy	148.528130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3052	6.28
2	A'	3066	2952	0.68
3	A'	1923	1851	337.89
4	A'	1474	1419	15.54
5	A'	1398	1346	31.98
6	A'	1120	1079	162.37
7	A'	967	931	65.46
8	A'	604	581	140.97
9	A'	436	419	26.51
10	A'	342	329	1.47
11	A"	3143	3026	0.83
12	A"	1477	1422	14.76
13	A"	1051	1012	5.27
14	A"	521	502	1.38
15	A"	140	135	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.542	0.000
C2	1.484	0.724	0.000
O3	-0.840	1.368	0.000
Cl4	-0.455	-1.225	0.000
H5	1.717	1.789	0.000
H6	1.917	0.243	0.880
H7	1.917	0.243	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4955	1.1785	1.8242	2.1219	2.1300	2.1300
C2	1.4955		2.4124	2.7493	1.0898	1.0921	1.0921
O3	1.1785	2.4124		2.6214	2.5916	3.1051	3.1051
Cl4	1.8242	2.7493	2.6214		3.7145	2.9241	2.9241
H5	2.1219	1.0898	2.5916	3.7145		1.7902	1.7902
H6	2.1300	1.0921	3.1051	2.9241	1.7902		1.7596
H7	2.1300	1.0921	3.1051	2.9241	1.7902	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.310	C1	C2	H6	109.821
C1	C2	H7	109.821	C2	C1	O3	128.490
C2	C1	Cl4	111.434	O3	C1	Cl4	120.076
H5	C2	H6	110.264	H5	C2	H7	110.264
H6	C2	H7	107.339

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

using model chemistry: B3PW91/6-311G*

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	0.231
2	C	-0.694
3	O	-0.225
4	Cl	-0.125
5	H	0.264
6	H	0.275
7	H	0.275

	x	y	z	Total
	2.939	0.504	0.000	2.982
CHELPG
AIM
ESP

<r²>	102.036
(<r²>)^1/2	10.101

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

using model chemistry: B3PW91/6-311G*

States and conformations

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