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	hartrees
Energy at 0K	-613.468111
Energy at 298.15K	-613.471252
HF Energy	-613.468111
Nuclear repulsion energy	147.496428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3061	8.42
2	A'	3005	2963	0.77
3	A'	1850	1824	291.41
4	A'	1436	1416	11.65
5	A'	1356	1337	22.61
6	A'	1084	1069	126.18
7	A'	931	918	71.24
8	A'	577	569	120.28
9	A'	404	398	32.54
10	A'	335	331	2.69
11	A"	3076	3033	0.77
12	A"	1436	1416	11.41
13	A"	1021	1007	2.96
14	A"	505	498	1.28
15	A"	123	121	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.553	0.000
C2	1.489	0.729	0.000
O3	-0.845	1.385	0.000
Cl4	-0.455	-1.237	0.000
H5	1.729	1.793	0.000
H6	1.912	0.238	0.880
H7	1.912	0.238	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4991	1.1855	1.8470	2.1283	2.1287	2.1287
C2	1.4991		2.4236	2.7647	1.0912	1.0935	1.0935
O3	1.1855	2.4236		2.6508	2.6062	3.1131	3.1131
Cl4	1.8470	2.7647	2.6508		3.7357	2.9248	2.9248
H5	2.1283	1.0912	2.6062	3.7357		1.7968	1.7968
H6	2.1287	1.0935	3.1131	2.9248	1.7968		1.7605
H7	2.1287	1.0935	3.1131	2.9248	1.7968	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.330	C1	C2	H6	109.469
C1	C2	H7	109.469	C2	C1	O3	128.255
C2	C1	Cl4	111.304	O3	C1	Cl4	120.441
H5	C2	H6	110.575	H5	C2	H7	110.575
H6	C2	H7	107.392

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

using model chemistry: B97D3/cc-pVTZ

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	0.206
2	C	-0.219
3	O	-0.157
4	Cl	-0.178
5	H	0.111
6	H	0.119
7	H	0.119

	x	y	z	Total
	2.777	0.470	0.000	2.816
CHELPG
AIM
ESP

	x	y	z
x	6.035	0.565	0.000
y	0.565	7.740	0.000
z	0.000	0.000	4.074

<r²>	102.975
(<r²>)^1/2	10.148

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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