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	hartrees
Energy at 0K	-613.480986
Energy at 298.15K	-613.484262
Nuclear repulsion energy	148.941804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3050	4.36
2	A'	3079	2946	0.42
3	A'	1939	1855	344.02
4	A'	1463	1400	13.54
5	A'	1391	1330	32.25
6	A'	1123	1074	173.98
7	A'	972	930	57.29
8	A'	611	584	143.11
9	A'	443	424	23.93
10	A'	345	330	1.35
11	A"	3160	3023	0.21
12	A"	1468	1405	14.01
13	A"	1046	1001	5.13
14	A"	525	502	1.49
15	A"	143	137	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.539	0.000
C2	1.481	0.724	0.000
O3	-0.840	1.363	0.000
Cl4	-0.453	-1.221	0.000
H5	1.708	1.789	0.000
H6	1.909	0.242	0.880
H7	1.909	0.242	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4929	1.1765	1.8169	2.1161	2.1229	2.1229
C2	1.4929		2.4076	2.7426	1.0883	1.0906	1.0906
O3	1.1765	2.4076		2.6121	2.5832	3.0964	3.0964
Cl4	1.8169	2.7426	2.6121		3.7044	2.9136	2.9136
H5	2.1161	1.0883	2.5832	3.7044		1.7909	1.7909
H6	2.1229	1.0906	3.0964	2.9136	1.7909		1.7593
H7	2.1229	1.0906	3.0964	2.9136	1.7909	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.130	C1	C2	H6	109.528
C1	C2	H7	109.528	C2	C1	O3	128.443
C2	C1	Cl4	111.548	O3	C1	Cl4	120.010
H5	C2	H6	110.554	H5	C2	H7	110.554
H6	C2	H7	107.524

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

using model chemistry: mPW1PW91/6-311G**

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	0.166
2	C	-0.321
3	O	-0.230
4	Cl	-0.126
5	H	0.163
6	H	0.174
7	H	0.174

	x	y	z	Total
	2.947	0.474	0.000	2.985
CHELPG
AIM
ESP

	x	y	z
x	5.153	0.524	0.000
y	0.524	7.105	0.000
z	0.000	0.000	3.266

<r²>	101.507
(<r²>)^1/2	10.075

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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