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	hartrees
Energy at 0K	-613.429642
Energy at 298.15K	-613.432913
Nuclear repulsion energy	149.180889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3053	3.85
2	A'	3084	2944	0.28
3	A'	1940	1852	292.65
4	A'	1461	1395	11.94
5	A'	1386	1323	26.83
6	A'	1121	1070	165.81
7	A'	972	928	48.99
8	A'	615	588	130.03
9	A'	449	428	14.72
10	A'	344	328	1.33
11	A"	3171	3027	0.01
12	A"	1465	1399	11.64
13	A"	1044	997	4.53
14	A"	527	503	1.91
15	A"	142	136	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.534	0.000
C2	1.484	0.710	0.000
O3	-0.834	1.367	0.000
Cl4	-0.457	-1.213	0.000
H5	1.720	1.774	0.000
H6	1.909	0.223	0.880
H7	1.909	0.223	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4946	1.1790	1.8058	2.1206	2.1247	2.1247
C2	1.4946		2.4098	2.7327	1.0894	1.0917	1.0917
O3	1.1790	2.4098		2.6074	2.5870	3.0997	3.0997
Cl4	1.8058	2.7327	2.6074		3.6963	2.9038	2.9038
H5	2.1206	1.0894	2.5870	3.6963		1.7930	1.7930
H6	2.1247	1.0917	3.0997	2.9038	1.7930		1.7592
H7	2.1247	1.0917	3.0997	2.9038	1.7930	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.300	C1	C2	H6	109.486
C1	C2	H7	109.486	C2	C1	O3	128.278
C2	C1	Cl4	111.433	O3	C1	Cl4	120.289
H5	C2	H6	110.587	H5	C2	H7	110.587
H6	C2	H7	107.365

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.348
2	C	-0.527
3	O	-0.228
4	Cl	-0.176
5	H	0.187
6	H	0.199
7	H	0.199

	x	y	z	Total
	2.740	0.330	0.000	2.759
CHELPG
AIM
ESP

	x	y	z
x	5.428	0.462	0.000
y	0.462	6.911	0.000
z	0.000	0.000	3.787

<r²>	100.726
(<r²>)^1/2	10.036

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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