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	hartrees
Energy at 0K	-613.359423
Energy at 298.15K	-613.362679
HF Energy	-613.359423
Nuclear repulsion energy	149.158990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3044	2.84
2	A'	3078	2932	0.33
3	A'	1976	1882	315.60
4	A'	1461	1392	10.80
5	A'	1386	1320	25.51
6	A'	1119	1066	172.10
7	A'	974	928	48.63
8	A'	617	587	138.99
9	A'	456	434	12.21
10	A'	344	328	1.32
11	A"	3165	3014	0.07
12	A"	1468	1398	11.31
13	A"	1045	996	3.86
14	A"	525	500	2.30
15	A"	130	123	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.537	0.000
C2	1.485	0.717	0.000
O3	-0.839	1.361	0.000
Cl4	-0.454	-1.215	0.000
H5	1.711	1.783	0.000
H6	1.906	0.231	0.882
H7	1.906	0.231	-0.882

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4958	1.1754	1.8107	2.1162	2.1223	2.1223
C2	1.4958		2.4112	2.7379	1.0893	1.0914	1.0914
O3	1.1754	2.4112		2.6047	2.5843	3.0963	3.0963
Cl4	1.8107	2.7379	2.6047		3.6983	2.9054	2.9054
H5	2.1162	1.0893	2.5843	3.6983		1.7954	1.7954
H6	2.1223	1.0914	3.0963	2.9054	1.7954		1.7638
H7	2.1223	1.0914	3.0963	2.9054	1.7954	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.874	C1	C2	H6	109.232
C1	C2	H7	109.232	C2	C1	O3	128.621
C2	C1	Cl4	111.436	O3	C1	Cl4	119.943
H5	C2	H6	110.832	H5	C2	H7	110.832
H6	C2	H7	107.807

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

using model chemistry: M06-2X/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	0.368
2	C	-0.492
3	O	-0.238
4	Cl	-0.190
5	H	0.177
6	H	0.188
7	H	0.188

	x	y	z	Total
	2.736	0.367	0.000	2.760
CHELPG
AIM
ESP

	x	y	z
x	5.406	0.484	0.000
y	0.484	6.918	0.000
z	0.000	0.000	3.814

<r²>	100.924
(<r²>)^1/2	10.046

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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