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	hartrees
Energy at 0K	-611.926984
Energy at 298.15K	-611.930445
HF Energy	-611.926984
Nuclear repulsion energy	150.491904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	2983	8.55
2	A'	3193	2894	1.69
3	A'	2046	1855	419.51
4	A'	1581	1433	11.81
5	A'	1525	1382	15.63
6	A'	1214	1100	168.07
7	A'	1035	938	81.58
8	A'	657	595	147.16
9	A'	493	447	12.79
10	A'	368	333	1.43
11	A"	3264	2958	3.28
12	A"	1590	1441	10.96
13	A"	1147	1039	3.46
14	A"	574	520	5.67
15	A"	157	142	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.527	0.000
C2	1.480	0.725	0.000
O3	-0.831	1.334	0.000
Cl4	-0.455	-1.204	0.000
H5	1.692	1.783	0.000
H6	1.902	0.251	0.875
H7	1.902	0.251	-0.875

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4931	1.1579	1.7897	2.1068	2.1112	2.1112
C2	1.4931		2.3892	2.7321	1.0785	1.0805	1.0805
O3	1.1579	2.3892		2.5655	2.5619	3.0661	3.0661
Cl4	1.7897	2.7321	2.5655		3.6780	2.9043	2.9043
H5	2.1068	1.0785	2.5619	3.6780		1.7760	1.7760
H6	2.1112	1.0805	3.0661	2.9043	1.7760		1.7494
H7	2.1112	1.0805	3.0661	2.9043	1.7760	1.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.959	C1	C2	H6	109.181
C1	C2	H7	109.181	C2	C1	O3	128.197
C2	C1	Cl4	112.349	O3	C1	Cl4	119.454
H5	C2	H6	110.697	H5	C2	H7	110.697
H6	C2	H7	108.096

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

using model chemistry: HF/Def2TZVPP

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	0.352
2	C	-0.157
3	O	-0.324
4	Cl	-0.152
5	H	0.104
6	H	0.089
7	H	0.089

	x	y	z	Total
	2.977	-0.019	0.000	2.977
CHELPG
AIM
ESP

	x	y	z
x	5.494	0.321	0.000
y	0.321	6.798	0.000
z	0.000	0.000	4.041

<r²>	100.100
(<r²>)^1/2	10.005

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

using model chemistry: HF/Def2TZVPP

States and conformations

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