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	hartrees
Energy at 0K	-613.460004
Energy at 298.15K	-613.463279
Nuclear repulsion energy	148.788128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3065	4.74
2	A'	3080	2951	0.33
3	A'	1907	1828	329.63
4	A'	1437	1377	12.48
5	A'	1370	1313	29.61
6	A'	1117	1071	172.52
7	A'	972	932	38.44
8	A'	613	588	133.14
9	A'	445	427	16.30
10	A'	346	331	1.50
11	A"	3168	3036	0.08
12	A"	1441	1381	13.04
13	A"	1031	988	3.27
14	A"	523	502	1.53
15	A"	142	136	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.535	0.000
C2	1.481	0.728	0.000
O3	-0.848	1.362	0.000
Cl4	-0.448	-1.221	0.000
H5	1.705	1.798	0.000
H6	1.909	0.241	0.884
H7	1.909	0.241	-0.884

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4931	1.1843	1.8118	2.1221	2.1237	2.1237
C2	1.4931		2.4129	2.7422	1.0935	1.0961	1.0961
O3	1.1843	2.4129		2.6132	2.5895	3.1038	3.1038
Cl4	1.8118	2.7422	2.6132		3.7083	2.9113	2.9113
H5	2.1221	1.0935	2.5895	3.7083		1.8019	1.8019
H6	2.1237	1.0961	3.1038	2.9113	1.8019		1.7678
H7	2.1237	1.0961	3.1038	2.9113	1.8019	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.278	C1	C2	H6	109.252
C1	C2	H7	109.252	C2	C1	O3	128.255
C2	C1	Cl4	111.780	O3	C1	Cl4	119.965
H5	C2	H6	110.766	H5	C2	H7	110.766
H6	C2	H7	107.490

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

using model chemistry: mPW1PW91/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	0.047
2	C	0.519
3	O	-0.410
4	Cl	-0.131
5	H	-0.079
6	H	0.027
7	H	0.027

	x	y	z	Total
	2.885	0.219	0.000	2.894
CHELPG
AIM
ESP

	x	y	z
x	6.590	0.401	0.000
y	0.401	7.950	0.000
z	0.000	0.000	4.808

<r²>	101.534
(<r²>)^1/2	10.076

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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