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	hartrees
Energy at 0K	-613.065676
Energy at 298.15K	-613.068820
HF Energy	-613.065676
Nuclear repulsion energy	147.014971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3064	4.66
2	A'	3009	2959	0.23
3	A'	1867	1836	260.91
4	A'	1443	1419	13.90
5	A'	1360	1337	28.73
6	A'	1090	1072	149.76
7	A'	945	930	54.35
8	A'	588	578	121.78
9	A'	416	410	21.66
10	A'	335	329	1.98
11	A"	3086	3035	0.06
12	A"	1443	1419	13.14
13	A"	1017	1000	4.81
14	A"	500	492	1.00
15	A"	132	130	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.547	0.000
C2	1.492	0.729	0.000
O3	-0.851	1.389	0.000
Cl4	-0.455	-1.239	0.000
H5	1.728	1.804	0.000
H6	1.927	0.241	0.887
H7	1.927	0.241	-0.887

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5035	1.1973	1.8425	2.1365	2.1438	2.1438
C2	1.5035		2.4345	2.7683	1.0999	1.1023	1.1023
O3	1.1973	2.4345		2.6574	2.6119	3.1345	3.1345
Cl4	1.8425	2.7683	2.6574		3.7441	2.9412	2.9412
H5	2.1365	1.0999	2.6119	3.7441		1.8082	1.8082
H6	2.1438	1.1023	3.1345	2.9412	1.8082		1.7747
H7	2.1438	1.1023	3.1345	2.9412	1.8082	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.324	C1	C2	H6	109.750
C1	C2	H7	109.750	C2	C1	O3	128.329
C2	C1	Cl4	111.255	O3	C1	Cl4	120.416
H5	C2	H6	110.386	H5	C2	H7	110.386
H6	C2	H7	107.220

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.271
2	C	-0.547
3	O	-0.296
4	Cl	-0.074
5	H	0.208
6	H	0.219
7	H	0.219

	x	y	z	Total
	2.786	0.549	0.000	2.839
CHELPG
AIM
ESP

	x	y	z
x	5.130	0.490	0.000
y	0.490	7.062	0.000
z	0.000	0.000	3.248

<r²>	103.306
(<r²>)^1/2	10.164

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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