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	hartrees
Energy at 0K	-43.008446
Energy at 298.15K	-43.011837
Nuclear repulsion energy	59.413821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3037	16.41
2	A'	3251	2931	8.33
3	A'	1920	1731	427.96
4	A'	1607	1448	22.82
5	A'	1559	1405	17.03
6	A'	1237	1115	165.86
7	A'	1054	950	86.38
8	A'	624	563	181.13
9	A'	468	422	12.39
10	A'	352	317	1.42
11	A"	3347	3017	15.38
12	A"	1607	1448	19.83
13	A"	1177	1061	5.95
14	A"	544	490	8.66
15	A"	161	145	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.279	0.000
C2	1.428	-0.235	0.000
O3	-0.375	1.420	0.000
Cl4	-1.251	-1.087	0.000
H5	2.102	0.614	0.000
H6	1.594	-0.850	0.880
H7	1.594	-0.850	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5181	1.2001	1.8523	2.1290	2.1429	2.1429
C2	1.5181		2.4473	2.8109	1.0848	1.0866	1.0866
O3	1.2001	2.4473		2.6552	2.6048	3.1309	3.1309
Cl4	1.8523	2.8109	2.6552		3.7600	2.9871	2.9871
H5	2.1290	1.0848	2.6048	3.7600		1.7829	1.7829
H6	2.1429	1.0866	3.1309	2.9871	1.7829		1.7609
H7	2.1429	1.0866	3.1309	2.9871	1.7829	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.613	C1	C2	H6	109.600
C1	C2	H7	109.600	C2	C1	O3	128.018
C2	C1	Cl4	112.645	O3	C1	Cl4	119.337
H5	C2	H6	110.386	H5	C2	H7	110.386
H6	C2	H7	108.246

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

using model chemistry: HF/CEP-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
1	C	-0.089
2	C	-0.181
3	O	-0.110
4	Cl	-0.091
5	H	0.160
6	H	0.155
7	H	0.155

	x	y	z	Total
	3.594	-1.366	0.000	3.845
CHELPG
AIM
ESP

	x	y	z
x	4.967	1.152	0.000
y	1.152	5.880	0.000
z	0.000	0.000	2.451

<r²>	73.404
(<r²>)^1/2	8.568

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

using model chemistry: HF/CEP-31G

States and conformations

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