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	hartrees
Energy at 0K	-608.889538
Energy at 298.15K	-608.892967
Nuclear repulsion energy	149.025913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	2994	2.32
2	A'	3225	2911	0.49
3	A'	1977	1784	284.40
4	A'	1623	1465	17.60
5	A'	1569	1416	34.05
6	A'	1219	1100	126.14
7	A'	1004	906	116.27
8	A'	607	548	158.99
9	A'	462	417	24.00
10	A'	373	337	0.39
11	A"	3292	2971	0.17
12	A"	1639	1479	18.07
13	A"	1191	1075	8.21
14	A"	578	522	4.51
15	A"	169	152	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.532	0.000
C2	1.491	0.706	0.000
O3	-0.839	1.370	0.000
Cl4	-0.458	-1.212	0.000
H5	1.723	1.761	0.000
H6	1.912	0.232	0.877
H7	1.912	0.232	-0.877

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5008	1.1854	1.8035	2.1167	2.1250	2.1250
C2	1.5008		2.4222	2.7344	1.0802	1.0824	1.0824
O3	1.1854	2.4222		2.6099	2.5920	3.1037	3.1037
Cl4	1.8035	2.7344	2.6099		3.6876	2.9104	2.9104
H5	2.1167	1.0802	2.5920	3.6876		1.7730	1.7730
H6	2.1250	1.0824	3.1037	2.9104	1.7730		1.7534
H7	2.1250	1.0824	3.1037	2.9104	1.7730	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.101	C1	C2	H6	109.634
C1	C2	H7	109.634	C2	C1	O3	128.386
C2	C1	Cl4	111.367	O3	C1	Cl4	120.248
H5	C2	H6	110.136	H5	C2	H7	110.136
H6	C2	H7	108.185

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	0.452	0.699
2	C	-0.692	-0.318
3	O	-0.489	-0.472
4	Cl	-0.075	-0.245
5	H	0.267	0.124
6	H	0.268	0.106
7	H	0.268	0.106

	x	y	z	Total
	3.174	0.205	0.000	3.181
CHELPG	3.138	0.321	0.000	3.154
AIM
ESP

	x	y	z
x	4.310	0.307	0.000
y	0.307	5.992	0.000
z	0.000	0.000	2.770

<r²>	101.747
(<r²>)^1/2	10.087

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

using model chemistry: HF/3-21G*

States and conformations

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