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	hartrees
Energy at 0K	-611.929406
Energy at 298.15K	-611.932875
Nuclear repulsion energy	150.465413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2993	8.62
2	A'	3190	2904	1.70
3	A'	2049	1865	412.14
4	A'	1581	1439	11.80
5	A'	1524	1388	16.11
6	A'	1215	1106	168.41
7	A'	1037	944	80.60
8	A'	657	599	147.48
9	A'	494	450	12.28
10	A'	367	334	1.38
11	A"	3261	2968	3.53
12	A"	1589	1447	10.69
13	A"	1147	1044	3.67
14	A"	573	522	5.75
15	A"	156	142	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.521	0.000
C2	1.486	0.717	0.000
O3	-0.820	1.343	0.000
Cl4	-0.464	-1.202	0.000
H5	1.699	1.775	0.000
H6	1.911	0.244	0.875
H7	1.911	0.244	-0.875

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4990	1.1609	1.7838	2.1117	2.1198	2.1198
C2	1.4990		2.3893	2.7353	1.0791	1.0814	1.0814
O3	1.1609	2.3893		2.5695	2.5555	3.0706	3.0706
Cl4	1.7838	2.7353	2.5695		3.6792	2.9143	2.9143
H5	2.1117	1.0791	2.5555	3.6792		1.7758	1.7758
H6	2.1198	1.0814	3.0706	2.9143	1.7758		1.7499
H7	2.1198	1.0814	3.0706	2.9143	1.7758	1.7499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.897	C1	C2	H6	109.399
C1	C2	H7	109.399	C2	C1	O3	127.399
C2	C1	Cl4	112.574	O3	C1	Cl4	120.027
H5	C2	H6	110.556	H5	C2	H7	110.556
H6	C2	H7	108.014

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

using model chemistry: HF/cc-pV(T+d)Z

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	0.336
2	C	-0.254
3	O	-0.256
4	Cl	-0.200
5	H	0.130
6	H	0.122
7	H	0.122

	x	y	z	Total
	2.955	0.022	0.000	2.955
CHELPG
AIM
ESP

	x	y	z
x	5.388	0.370	0.000
y	0.370	6.727	0.000
z	0.000	0.000	3.873

<r²>	100.092
(<r²>)^1/2	10.005

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

using model chemistry: HF/cc-pV(T+d)Z

States and conformations

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