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	hartrees
Energy at 0K	-613.421928
Energy at 298.15K	-613.425193
Nuclear repulsion energy	148.976014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3053	3.17
2	A'	3091	2942	0.26
3	A'	1918	1826	352.23
4	A'	1470	1399	14.85
5	A'	1399	1332	33.71
6	A'	1130	1075	180.85
7	A'	978	931	49.01
8	A'	622	592	134.72
9	A'	453	431	15.93
10	A'	350	333	1.54
11	A"	3177	3024	0.02
12	A"	1474	1403	15.16
13	A"	1047	996	3.83
14	A"	525	500	1.63
15	A"	131	125	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.526	0.000
C2	1.482	0.728	0.000
O3	-0.845	1.360	0.000
Cl4	-0.451	-1.218	0.000
H5	1.699	1.795	0.000
H6	1.916	0.250	0.880
H7	1.916	0.250	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4953	1.1871	1.8015	2.1203	2.1268	2.1268
C2	1.4953		2.4108	2.7422	1.0893	1.0920	1.0920
O3	1.1871	2.4108		2.6082	2.5802	3.1034	3.1034
Cl4	1.8015	2.7422	2.6082		3.7012	2.9208	2.9208
H5	2.1203	1.0893	2.5802	3.7012		1.7920	1.7920
H6	2.1268	1.0920	3.1034	2.9208	1.7920		1.7610
H7	2.1268	1.0920	3.1034	2.9208	1.7920	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.230	C1	C2	H6	109.587
C1	C2	H7	109.587	C2	C1	O3	127.617
C2	C1	Cl4	112.233	O3	C1	Cl4	120.149
H5	C2	H6	110.472	H5	C2	H7	110.472
H6	C2	H7	107.470

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

using model chemistry: mPW1PW91/6-31+G**

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	0.227
2	C	-0.618
3	O	-0.272
4	Cl	0.022
5	H	0.210
6	H	0.216
7	H	0.216

	x	y	z	Total
	2.995	0.152	0.000	2.999
CHELPG
AIM
ESP

<r²>	101.447
(<r²>)^1/2	10.072

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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