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	hartrees
Energy at 0K	-613.163572
Energy at 298.15K	-613.166723
HF Energy	-613.163572
Nuclear repulsion energy	147.916046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3054	5.53
2	A'	2990	2954	0.33
3	A'	1832	1810	282.21
4	A'	1411	1394	12.45
5	A'	1332	1316	29.19
6	A'	1077	1064	144.72
7	A'	933	922	51.38
8	A'	587	580	117.95
9	A'	418	413	21.47
10	A'	333	329	1.97
11	A"	3064	3027	0.03
12	A"	1411	1394	13.43
13	A"	1002	990	2.85
14	A"	504	498	0.84
15	A"	129	128	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.543	0.000
C2	1.488	0.723	0.000
O3	-0.844	1.381	0.000
Cl4	-0.455	-1.230	0.000
H5	1.724	1.793	0.000
H6	1.916	0.233	0.884
H7	1.916	0.233	-0.884

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4988	1.1895	1.8300	2.1298	2.1328	2.1328
C2	1.4988		2.4227	2.7547	1.0956	1.0976	1.0976
O3	1.1895	2.4227		2.6399	2.6007	3.1169	3.1169
Cl4	1.8300	2.7547	2.6399		3.7264	2.9232	2.9232
H5	2.1298	1.0956	2.6007	3.7264		1.8028	1.8028
H6	2.1328	1.0976	3.1169	2.9232	1.8028		1.7683
H7	2.1328	1.0976	3.1169	2.9232	1.8028	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.371	C1	C2	H6	109.488
C1	C2	H7	109.488	C2	C1	O3	128.264
C2	C1	Cl4	111.303	O3	C1	Cl4	120.433
H5	C2	H6	110.568	H5	C2	H7	110.568
H6	C2	H7	107.327

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

using model chemistry: PBEPBE/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	0.168
2	C	-0.210
3	O	-0.162
4	Cl	-0.140
5	H	0.109
6	H	0.117
7	H	0.117

	x	y	z	Total
	2.754	0.225	0.000	2.763
CHELPG
AIM
ESP

	x	y	z
x	6.256	0.478	0.000
y	0.478	7.843	0.000
z	0.000	0.000	4.337

<r²>	102.481
(<r²>)^1/2	10.123

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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