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	hartrees
Energy at 0K	-613.334293
Energy at 298.15K	-613.337528
Nuclear repulsion energy	148.371078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3054	4.00
2	A'	3082	2949	0.25
3	A'	1928	1844	299.28
4	A'	1485	1421	14.15
5	A'	1409	1348	29.48
6	A'	1129	1080	163.69
7	A'	975	933	57.73
8	A'	613	586	131.20
9	A'	442	422	18.45
10	A'	345	330	1.48
11	A"	3162	3025	0.19
12	A"	1488	1424	13.53
13	A"	1053	1008	5.25
14	A"	520	497	1.95
15	A"	136	130	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.535	0.000
C2	1.487	0.723	0.000
O3	-0.841	1.373	0.000
Cl4	-0.456	-1.224	0.000
H5	1.713	1.791	0.000
H6	1.921	0.242	0.882
H7	1.921	0.242	-0.882

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4989	1.1870	1.8165	2.1245	2.1341	2.1341
C2	1.4989		2.4171	2.7501	1.0919	1.0944	1.0944
O3	1.1870	2.4171		2.6246	2.5883	3.1121	3.1121
Cl4	1.8165	2.7501	2.6246		3.7138	2.9284	2.9284
H5	2.1245	1.0919	2.5883	3.7138		1.7947	1.7947
H6	2.1341	1.0944	3.1121	2.9284	1.7947		1.7644
H7	2.1341	1.0944	3.1121	2.9284	1.7947	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.157	C1	C2	H6	109.774
C1	C2	H7	109.774	C2	C1	O3	127.908
C2	C1	Cl4	111.732	O3	C1	Cl4	120.360
H5	C2	H6	110.341	H5	C2	H7	110.341
H6	C2	H7	107.437

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.305	0.525
2	C	-0.581	-0.338
3	O	-0.332	-0.358
4	Cl	-0.069	-0.208
5	H	0.222	0.133
6	H	0.228	0.123
7	H	0.228	0.123

	x	y	z	Total
	1.630	-2.375	0.001	2.881
CHELPG
AIM
ESP	1.703	-2.347	0.000	2.900

<r²>	101.803
(<r²>)^1/2	10.090

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

using model chemistry: B3PW91/6-31G*

States and conformations

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