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	hartrees
Energy at 0K	-613.288241
Energy at 298.15K	-613.291490
HF Energy	-613.035552
Nuclear repulsion energy	148.541134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3053	4.71
2	A'	3075	2955	0.44
3	A'	1858	1785	303.43
4	A'	1479	1421	12.80
5	A'	1403	1349	20.18
6	A'	1123	1079	139.33
7	A'	965	928	69.09
8	A'	598	575	135.30
9	A'	432	415	25.18
10	A'	343	330	1.53
11	A"	3150	3027	0.14
12	A"	1483	1425	12.33
13	A"	1056	1014	2.42
14	A"	519	499	1.90
15	A"	138	133	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.541	0.000
C2	1.484	0.726	0.000
O3	-0.844	1.371	0.000
Cl4	-0.451	-1.226	0.000
H5	1.711	1.788	0.000
H6	1.906	0.243	0.878
H7	1.906	0.243	-0.878

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4951	1.1838	1.8239	2.1173	2.1197	2.1197
C2	1.4951		2.4153	2.7489	1.0858	1.0878	1.0878
O3	1.1838	2.4153		2.6267	2.5889	3.0995	3.0995
Cl4	1.8239	2.7489	2.6267		3.7097	2.9135	2.9135
H5	2.1173	1.0858	2.5889	3.7097		1.7877	1.7877
H6	2.1197	1.0878	3.0995	2.9135	1.7877		1.7565
H7	2.1197	1.0878	3.0995	2.9135	1.7877	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.212	C1	C2	H6	109.292
C1	C2	H7	109.292	C2	C1	O3	128.362
C2	C1	Cl4	111.450	O3	C1	Cl4	120.188
H5	C2	H6	110.667	H5	C2	H7	110.667
H6	C2	H7	107.678

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

using model chemistry: B2PLYP/aug-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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Number	Element	Mulliken
1	C	0.400
2	C	-0.624
3	O	-0.457
4	Cl	-0.195
5	H	0.274
6	H	0.301
7	H	0.301

	x	y	z	Total
	2.814	0.269	0.000	2.827
CHELPG
AIM
ESP

	x	y	z
x	6.695	0.408	0.000
y	0.408	8.176	0.000
z	0.000	0.000	4.938

<r²>	102.079
(<r²>)^1/2	10.103

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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