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	hartrees
Energy at 0K	-613.428440
Energy at 298.15K	-613.431672
Nuclear repulsion energy	148.826081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3059	3.39
2	A'	3087	2948	0.20
3	A'	1937	1849	300.50
4	A'	1466	1400	12.91
5	A'	1389	1326	30.23
6	A'	1120	1069	175.19
7	A'	972	928	45.90
8	A'	611	584	133.55
9	A'	443	423	18.09
10	A'	341	325	1.15
11	A"	3173	3030	0.09
12	A"	1470	1403	12.87
13	A"	1039	992	4.77
14	A"	516	493	2.00
15	A"	135	129	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.533	0.000
C2	1.483	0.720	0.000
O3	-0.840	1.369	0.000
Cl4	-0.453	-1.219	0.000
H5	1.708	1.785	0.000
H6	1.912	0.238	0.880
H7	1.912	0.238	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4945	1.1853	1.8095	2.1183	2.1256	2.1256
C2	1.4945		2.4119	2.7401	1.0888	1.0913	1.0913
O3	1.1853	2.4119		2.6165	2.5825	3.1031	3.1031
Cl4	1.8095	2.7401	2.6165		3.7012	2.9146	2.9146
H5	2.1183	1.0888	2.5825	3.7012		1.7913	1.7913
H6	2.1256	1.0913	3.1031	2.9146	1.7913		1.7600
H7	2.1256	1.0913	3.1031	2.9146	1.7913	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.163	C1	C2	H6	109.589
C1	C2	H7	109.589	C2	C1	O3	127.951
C2	C1	Cl4	111.708	O3	C1	Cl4	120.341
H5	C2	H6	110.498	H5	C2	H7	110.498
H6	C2	H7	107.483

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

using model chemistry: B1B95/6-31G**

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
1	C	0.283
2	C	-0.418
3	O	-0.330
4	Cl	-0.067
5	H	0.173
6	H	0.180
7	H	0.180

	x	y	z	Total
	2.842	0.366	0.000	2.866
CHELPG
AIM
ESP

	x	y	z
x	4.950	0.417	0.000
y	0.417	6.728	0.000
z	0.000	0.000	3.223

<r²>	101.214
(<r²>)^1/2	10.061

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

using model chemistry: B1B95/6-31G**

States and conformations

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