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	hartrees
Energy at 0K	-613.454905
Energy at 298.15K	-613.458041
HF Energy	-613.454905
Nuclear repulsion energy	146.993970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3063	7.57
2	A'	3007	2964	0.82
3	A'	1856	1829	315.82
4	A'	1440	1420	11.70
5	A'	1362	1343	26.37
6	A'	1088	1072	132.34
7	A'	930	917	75.26
8	A'	579	571	120.77
9	A'	400	395	37.12
10	A'	337	332	3.03
11	A"	3081	3036	0.59
12	A"	1440	1419	14.10
13	A"	1024	1010	3.10
14	A"	503	496	1.46
15	A"	123	121	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.559	0.000
C2	1.489	0.739	0.000
O3	-0.849	1.387	0.000
Cl4	-0.453	-1.246	0.000
H5	1.727	1.805	0.000
H6	1.915	0.249	0.882
H7	1.915	0.249	-0.882

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5000	1.1854	1.8615	2.1294	2.1307	2.1307
C2	1.5000		2.4263	2.7771	1.0924	1.0945	1.0945
O3	1.1854	2.4263		2.6625	2.6097	3.1158	3.1158
Cl4	1.8615	2.7771	2.6625		3.7500	2.9361	2.9361
H5	2.1294	1.0924	2.6097	3.7500		1.7979	1.7979
H6	2.1307	1.0945	3.1158	2.9361	1.7979		1.7637
H7	2.1307	1.0945	3.1158	2.9361	1.7979	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.442	C1	C2	H6	109.417
C1	C2	H7	109.417	C2	C1	O3	128.868
C2	C1	Cl4	110.953	O3	C1	Cl4	120.179
H5	C2	H6	110.589	H5	C2	H7	110.589
H6	C2	H7	107.352

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

using model chemistry: B97D3/TZVP

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	-0.302
3	O	-0.170
4	Cl	-0.148
5	H	0.146
6	H	0.154
7	H	0.154

	x	y	z	Total
	2.929	0.532	0.000	2.977
CHELPG
AIM
ESP

	x	y	z
x	5.728	0.436	0.000
y	0.436	7.714	0.000
z	0.000	0.000	3.863

<r²>	103.773
(<r²>)^1/2	10.187

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

using model chemistry: B97D3/TZVP

States and conformations

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