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	hartrees
Energy at 0K	-613.458466
Energy at 298.15K	-613.461711
Nuclear repulsion energy	148.736234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3076	3.05
2	A'	3078	2959	0.48
3	A'	1932	1857	315.74
4	A'	1426	1371	13.15
5	A'	1358	1305	29.21
6	A'	1111	1068	175.56
7	A'	967	929	34.95
8	A'	607	583	131.34
9	A'	439	422	18.65
10	A'	340	326	1.18
11	A"	3170	3047	0.00
12	A"	1430	1375	12.96
13	A"	1024	985	4.85
14	A"	517	497	1.41
15	A"	143	137	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.538	0.000
C2	1.482	0.718	0.000
O3	-0.841	1.370	0.000
Cl4	-0.453	-1.220	0.000
H5	1.718	1.787	0.000
H6	1.908	0.227	0.884
H7	1.908	0.227	-0.884

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4927	1.1829	1.8147	2.1245	2.1259	2.1259
C2	1.4927		2.4121	2.7381	1.0952	1.0976	1.0976
O3	1.1829	2.4121		2.6184	2.5924	3.1054	3.1054
Cl4	1.8147	2.7381	2.6184		3.7087	2.9070	2.9070
H5	2.1245	1.0952	2.5924	3.7087		1.8033	1.8033
H6	2.1259	1.0976	3.1054	2.9070	1.8033		1.7687
H7	2.1259	1.0976	3.1054	2.9070	1.8033	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.397	C1	C2	H6	109.374
C1	C2	H7	109.374	C2	C1	O3	128.346
C2	C1	Cl4	111.392	O3	C1	Cl4	120.262
H5	C2	H6	110.647	H5	C2	H7	110.647
H6	C2	H7	107.367

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

using model chemistry: B1B95/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	0.023
2	C	-0.007
3	O	-0.122
4	Cl	-0.131
5	H	0.069
6	H	0.085
7	H	0.085

	x	y	z	Total
	2.743	0.388	0.000	2.770
CHELPG
AIM
ESP

	x	y	z
x	5.045	0.483	0.000
y	0.483	6.707	0.000
z	0.000	0.000	3.227

<r²>	101.243
(<r²>)^1/2	10.062

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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