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	hartrees
Energy at 0K	-613.545946
Energy at 298.15K	-613.549175
HF Energy	-613.545946
Nuclear repulsion energy	148.265194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3041	5.83
2	A'	3052	2951	0.47
3	A'	1893	1830	318.83
4	A'	1466	1417	12.10
5	A'	1393	1346	23.54
6	A'	1113	1076	137.91
7	A'	956	924	70.94
8	A'	596	576	127.94
9	A'	426	412	26.36
10	A'	341	330	2.05
11	A"	3119	3016	0.37
12	A"	1467	1419	12.08
13	A"	1048	1013	3.28
14	A"	520	503	1.95
15	A"	135	131	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.544	0.000
C2	1.485	0.732	0.000
O3	-0.841	1.370	0.000
Cl4	-0.454	-1.230	0.000
H5	1.712	1.795	0.000
H6	1.913	0.250	0.878
H7	1.913	0.250	-0.878

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4968	1.1793	1.8314	2.1209	2.1255	2.1255
C2	1.4968		2.4122	2.7587	1.0872	1.0894	1.0894
O3	1.1793	2.4122		2.6292	2.5889	3.1006	3.1006
Cl4	1.8314	2.7587	2.6292		3.7212	2.9268	2.9268
H5	2.1209	1.0872	2.5889	3.7212		1.7886	1.7886
H6	2.1255	1.0894	3.1006	2.9268	1.7886		1.7559
H7	2.1255	1.0894	3.1006	2.9268	1.7886	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.302	C1	C2	H6	109.541
C1	C2	H7	109.541	C2	C1	O3	128.291
C2	C1	Cl4	111.579	O3	C1	Cl4	120.130
H5	C2	H6	110.517	H5	C2	H7	110.517
H6	C2	H7	107.396

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

using model chemistry: B3LYPultrafine/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	0.221
2	C	-0.255
3	O	-0.173
4	Cl	-0.173
5	H	0.124
6	H	0.128
7	H	0.128

	x	y	z	Total
	2.812	0.351	0.000	2.833
CHELPG
AIM
ESP

	x	y	z
x	5.855	0.517	0.000
y	0.517	7.492	0.000
z	0.000	0.000	4.022

<r²>	102.342
(<r²>)^1/2	10.116

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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