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	hartrees
Energy at 0K	-613.461732
Energy at 298.15K	-613.464881
HF Energy	-613.461732
Nuclear repulsion energy	147.900273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3059	8.21
2	A'	2999	2960	0.67
3	A'	1842	1818	304.31
4	A'	1437	1419	12.19
5	A'	1357	1339	22.05
6	A'	1083	1069	127.34
7	A'	931	919	71.16
8	A'	580	572	120.69
9	A'	409	404	31.60
10	A'	339	335	2.71
11	A"	3071	3031	0.65
12	A"	1437	1418	12.32
13	A"	1019	1006	2.22
14	A"	507	500	1.05
15	A"	123	122	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.545	0.000
C2	1.489	0.725	0.000
O3	-0.843	1.379	0.000
Cl4	-0.456	-1.230	0.000
H5	1.728	1.790	0.000
H6	1.915	0.236	0.881
H7	1.915	0.236	-0.881

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5003	1.1854	1.8333	2.1293	2.1300	2.1300
C2	1.5003		2.4221	2.7585	1.0911	1.0934	1.0934
O3	1.1854	2.4221		2.6378	2.6030	3.1120	3.1120
Cl4	1.8333	2.7585	2.6378		3.7271	2.9234	2.9234
H5	2.1293	1.0911	2.6030	3.7271		1.7959	1.7959
H6	2.1300	1.0934	3.1120	2.9234	1.7959		1.7613
H7	2.1300	1.0934	3.1120	2.9234	1.7959	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.376	C1	C2	H6	109.452
C1	C2	H7	109.452	C2	C1	O3	128.321
C2	C1	Cl4	111.371	O3	C1	Cl4	120.308
H5	C2	H6	110.561	H5	C2	H7	110.561
H6	C2	H7	107.407

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.412
2	C	-0.179
3	O	-0.543
4	Cl	-0.160
5	H	0.140
6	H	0.165
7	H	0.165

	x	y	z	Total
	2.814	0.315	0.000	2.831
CHELPG
AIM
ESP

	x	y	z
x	6.874	0.476	0.000
y	0.476	8.363	0.000
z	0.000	0.000	4.961

<r²>	102.652
(<r²>)^1/2	10.132

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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