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	hartrees
Energy at 0K	-613.414921
Energy at 298.15K	-613.418189
Nuclear repulsion energy	148.839076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3056	3.09
2	A'	3094	2944	0.21
3	A'	1943	1849	305.51
4	A'	1475	1403	13.40
5	A'	1402	1334	32.10
6	A'	1130	1075	175.47
7	A'	979	932	48.75
8	A'	619	589	132.55
9	A'	449	427	16.36
10	A'	348	331	1.32
11	A"	3181	3027	0.06
12	A"	1480	1408	13.44
13	A"	1049	998	5.19
14	A"	523	497	2.07
15	A"	139	132	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.531	0.000
C2	1.483	0.721	0.000
O3	-0.840	1.367	0.000
Cl4	-0.454	-1.219	0.000
H5	1.706	1.787	0.000
H6	1.915	0.241	0.880
H7	1.915	0.241	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4954	1.1849	1.8083	2.1186	2.1274	2.1274
C2	1.4954		2.4114	2.7416	1.0892	1.0917	1.0917
O3	1.1849	2.4114		2.6149	2.5806	3.1036	3.1036
Cl4	1.8083	2.7416	2.6149		3.7018	2.9183	2.9183
H5	2.1186	1.0892	2.5806	3.7018		1.7916	1.7916
H6	2.1274	1.0917	3.1036	2.9183	1.7916		1.7608
H7	2.1274	1.0917	3.1036	2.9183	1.7916	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.100	C1	C2	H6	109.648
C1	C2	H7	109.648	C2	C1	O3	127.850
C2	C1	Cl4	111.823	O3	C1	Cl4	120.327
H5	C2	H6	110.467	H5	C2	H7	110.467
H6	C2	H7	107.492

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

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

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	0.292
2	C	-0.455
3	O	-0.338
4	Cl	-0.064
5	H	0.184
6	H	0.190
7	H	0.190

	x	y	z	Total
	2.870	0.345	0.000	2.890
CHELPG
AIM
ESP

<r²>	101.250
(<r²>)^1/2	10.062

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

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

States and conformations

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