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	hartrees
Energy at 0K	-611.879159
Energy at 298.15K	-611.882624
Nuclear repulsion energy	149.768169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3012	8.19
2	A'	3199	2913	1.69
3	A'	2041	1859	425.29
4	A'	1559	1419	11.67
5	A'	1505	1371	16.69
6	A'	1205	1097	176.02
7	A'	1039	946	68.79
8	A'	649	591	156.76
9	A'	486	443	13.58
10	A'	367	334	1.33
11	A"	3282	2989	2.80
12	A"	1566	1426	11.21
13	A"	1135	1033	3.38
14	A"	567	517	5.29
15	A"	164	149	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.527	0.000
C2	1.488	0.727	0.000
O3	-0.831	1.344	0.000
Cl4	-0.459	-1.210	0.000
H5	1.697	1.792	0.000
H6	1.912	0.250	0.881
H7	1.912	0.250	-0.881

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5009	1.1655	1.7972	2.1168	2.1236	2.1236
C2	1.5009		2.3997	2.7459	1.0860	1.0882	1.0882
O3	1.1655	2.3997		2.5816	2.5680	3.0822	3.0822
Cl4	1.7972	2.7459	2.5816		3.6965	2.9208	2.9208
H5	2.1168	1.0860	2.5680	3.6965		1.7892	1.7892
H6	2.1236	1.0882	3.0822	2.9208	1.7892		1.7630
H7	2.1236	1.0882	3.0822	2.9208	1.7892	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.765	C1	C2	H6	109.176
C1	C2	H7	109.176	C2	C1	O3	127.868
C2	C1	Cl4	112.419	O3	C1	Cl4	119.713
H5	C2	H6	110.749	H5	C2	H7	110.749
H6	C2	H7	108.197

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

using model chemistry: HF/aug-cc-pVDZ

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	0.055
2	C	0.507
3	O	-0.537
4	Cl	-0.149
5	H	-0.027
6	H	0.076
7	H	0.076

	x	y	z	Total
	3.048	0.110	0.000	3.050
CHELPG
AIM
ESP

	x	y	z
x	6.060	0.333	0.000
y	0.333	7.266	0.000
z	0.000	0.000	4.575

<r²>	100.959
(<r²>)^1/2	10.048

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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