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	hartrees
Energy at 0K	-611.910042
Energy at 298.15K	-611.913494
HF Energy	-611.910042
Nuclear repulsion energy	149.931631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	2999	7.03
2	A'	3201	2908	1.94
3	A'	2061	1872	451.89
4	A'	1586	1441	12.16
5	A'	1528	1388	16.39
6	A'	1215	1104	179.78
7	A'	1035	940	86.37
8	A'	657	597	155.71
9	A'	492	447	16.57
10	A'	367	334	1.34
11	A"	3275	2976	3.10
12	A"	1591	1445	12.53
13	A"	1149	1044	3.86
14	A"	569	517	7.60
15	A"	150	137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.530	0.000
C2	1.486	0.727	0.000
O3	-0.825	1.344	0.000
Cl4	-0.461	-1.211	0.000
H5	1.698	1.786	0.000
H6	1.911	0.256	0.876
H7	1.911	0.256	-0.876

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4994	1.1593	1.8011	2.1121	2.1205	2.1205
C2	1.4994		2.3926	2.7477	1.0799	1.0820	1.0820
O3	1.1593	2.3926		2.5810	2.5616	3.0728	3.0728
Cl4	1.8011	2.7477	2.5810		3.6939	2.9236	2.9236
H5	2.1121	1.0799	2.5616	3.6939		1.7765	1.7765
H6	2.1205	1.0820	3.0728	2.9236	1.7765		1.7520
H7	2.1205	1.0820	3.0728	2.9236	1.7765	1.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.857	C1	C2	H6	109.392
C1	C2	H7	109.392	C2	C1	O3	127.828
C2	C1	Cl4	112.396	O3	C1	Cl4	119.776
H5	C2	H6	110.527	H5	C2	H7	110.527
H6	C2	H7	108.127

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

using model chemistry: HF/TZVP

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	0.341
2	C	-0.230
3	O	-0.299
4	Cl	-0.185
5	H	0.126
6	H	0.123
7	H	0.123

	x	y	z	Total
	3.134	0.184	0.000	3.140
CHELPG
AIM
ESP

	x	y	z
x	5.027	0.258	0.000
y	0.258	6.653	0.000
z	0.000	0.000	3.593

<r²>	100.905
(<r²>)^1/2	10.045

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

using model chemistry: HF/TZVP

States and conformations

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