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	hartrees
Energy at 0K	-613.341383
Energy at 298.15K	-613.344612
HF Energy	-613.341383
Nuclear repulsion energy	148.814974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3042	2.13
2	A'	3100	2935	0.26
3	A'	1975	1871	326.26
4	A'	1491	1412	12.63
5	A'	1417	1341	29.48
6	A'	1136	1076	179.04
7	A'	987	935	51.31
8	A'	622	589	142.84
9	A'	458	433	12.84
10	A'	346	328	1.16
11	A"	3182	3013	0.00
12	A"	1496	1417	12.87
13	A"	1060	1004	4.32
14	A"	522	494	2.71
15	A"	115	109	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.530	0.000
C2	1.489	0.722	0.000
O3	-0.838	1.365	0.000
Cl4	-0.457	-1.218	0.000
H5	1.707	1.790	0.000
H6	1.918	0.242	0.883
H7	1.918	0.242	-0.883

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5014	1.1825	1.8069	2.1212	2.1309	2.1309
C2	1.5014		2.4143	2.7477	1.0902	1.0927	1.0927
O3	1.1825	2.4143		2.6104	2.5799	3.1039	3.1039
Cl4	1.8069	2.7477	2.6104		3.7053	2.9242	2.9242
H5	2.1212	1.0902	2.5799	3.7053		1.7947	1.7947
H6	2.1309	1.0927	3.1039	2.9242	1.7947		1.7664
H7	2.1309	1.0927	3.1039	2.9242	1.7947	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.838	C1	C2	H6	109.455
C1	C2	H7	109.455	C2	C1	O3	127.796
C2	C1	Cl4	111.982	O3	C1	Cl4	120.223
H5	C2	H6	110.609	H5	C2	H7	110.609
H6	C2	H7	107.856

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

using model chemistry: M06-2X/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	0.308
2	C	-0.550
3	O	-0.340
4	Cl	-0.071
5	H	0.215
6	H	0.220
7	H	0.220

	x	y	z	Total
	2.841	0.365	0.000	2.864
CHELPG
AIM
ESP

	x	y	z
x	4.865	0.410	0.000
y	0.410	6.672	0.000
z	0.000	0.000	3.217

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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