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	hartrees
Energy at 0K	-611.836185
Energy at 298.15K	-611.839641
Nuclear repulsion energy	150.109110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	2998	6.05
2	A'	3213	2900	1.79
3	A'	2078	1875	401.93
4	A'	1589	1434	11.37
5	A'	1535	1386	19.56
6	A'	1221	1102	184.84
7	A'	1051	948	74.54
8	A'	665	600	152.65
9	A'	498	449	10.72
10	A'	370	334	0.97
11	A"	3292	2971	3.13
12	A"	1597	1441	10.79
13	A"	1150	1038	4.54
14	A"	569	514	7.50
15	A"	152	137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.518	0.000
C2	1.487	0.723	0.000
O3	-0.825	1.344	0.000
Cl4	-0.462	-1.206	0.000
H5	1.688	1.785	0.000
H6	1.920	0.257	0.877
H7	1.920	0.257	-0.877

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5016	1.1673	1.7845	2.1113	2.1266	2.1266
C2	1.5016		2.3939	2.7427	1.0808	1.0831	1.0831
O3	1.1673	2.3939		2.5755	2.5515	3.0794	3.0794
Cl4	1.7845	2.7427	2.5755		3.6840	2.9293	2.9293
H5	2.1113	1.0808	2.5515	3.6840		1.7773	1.7773
H6	2.1266	1.0831	3.0794	2.9293	1.7773		1.7532
H7	2.1266	1.0831	3.0794	2.9293	1.7773	1.7532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.584	C1	C2	H6	109.658
C1	C2	H7	109.658	C2	C1	O3	127.074
C2	C1	Cl4	112.876	O3	C1	Cl4	120.050
H5	C2	H6	110.436	H5	C2	H7	110.436
H6	C2	H7	108.060

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

using model chemistry: HF/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	CHELPG
1	C	0.395	0.659
2	C	-0.409	-0.219
3	O	-0.422	-0.467
4	Cl	-0.078	-0.230
5	H	0.173	0.094
6	H	0.171	0.081
7	H	0.171	0.081

	x	y	z	Total
	3.063	0.117	0.000	3.065
CHELPG
AIM
ESP

	x	y	z
x	4.606	0.313	0.000
y	0.313	6.213	0.000
z	0.000	0.000	3.147

<r²>	100.544
(<r²>)^1/2	10.027

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

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

States and conformations

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