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	hartrees
Energy at 0K	-611.854065
Energy at 298.15K	-611.857526
Nuclear repulsion energy	150.227830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	2990	7.12
2	A'	3198	2896	1.77
3	A'	2073	1877	391.88
4	A'	1580	1430	10.54
5	A'	1522	1379	15.91
6	A'	1210	1096	171.48
7	A'	1037	939	79.60
8	A'	653	592	153.11
9	A'	491	445	12.39
10	A'	366	331	1.08
11	A"	3277	2968	2.41
12	A"	1588	1438	9.61
13	A"	1146	1037	4.25
14	A"	573	519	6.29
15	A"	162	147	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.525	0.000
C2	1.490	0.714	0.000
O3	-0.819	1.347	0.000
Cl4	-0.466	-1.203	0.000
H5	1.706	1.773	0.000
H6	1.913	0.239	0.877
H7	1.913	0.239	-0.877

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5015	1.1600	1.7898	2.1138	2.1238	2.1238
C2	1.5015		2.3936	2.7383	1.0814	1.0834	1.0834
O3	1.1600	2.3936		2.5740	2.5604	3.0756	3.0756
Cl4	1.7898	2.7383	2.5740		3.6845	2.9166	2.9166
H5	2.1138	1.0814	2.5604	3.6845		1.7796	1.7796
H6	2.1238	1.0834	3.0756	2.9166	1.7796		1.7533
H7	2.1238	1.0834	3.0756	2.9166	1.7796	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.751	C1	C2	H6	109.430
C1	C2	H7	109.430	C2	C1	O3	127.679
C2	C1	Cl4	112.311	O3	C1	Cl4	120.011
H5	C2	H6	110.588	H5	C2	H7	110.588
H6	C2	H7	108.038

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

using model chemistry: HF/6-31G(2df,p)

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	0.430
2	C	-0.486
3	O	-0.322
4	Cl	-0.186
5	H	0.186
6	H	0.189
7	H	0.189

	x	y	z	Total
	2.916	0.161	0.000	2.920
CHELPG
AIM
ESP

	x	y	z
x	5.099	0.379	0.000
y	0.379	6.443	0.000
z	0.000	0.000	3.709

<r²>	100.250
(<r²>)^1/2	10.013

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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