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	hartrees
Energy at 0K	-610.015410
Energy at 298.15K	-610.018534
Nuclear repulsion energy	143.170165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3072	4.66
2	A'	3006	2979	1.98
3	A'	1847	1830	210.31
4	A'	1471	1458	15.25
5	A'	1393	1380	47.80
6	A'	1084	1074	106.31
7	A'	916	907	78.65
8	A'	531	526	122.57
9	A'	370	366	26.65
10	A'	323	320	1.83
11	A"	3083	3055	1.11
12	A"	1478	1464	18.61
13	A"	1053	1044	9.42
14	A"	498	494	0.29
15	A"	168	166	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.635	0.000
C2	1.495	0.728	0.000
O3	-0.883	1.455	0.000
Cl4	-0.440	-1.295	0.000
H5	1.808	1.784	0.000
H6	1.887	0.207	0.889
H7	1.887	0.207	-0.889

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4975	1.2049	1.9797	2.1422	2.1294	2.1294
C2	1.4975		2.4864	2.7992	1.1016	1.1029	1.1029
O3	1.2049	2.4864		2.7853	2.7114	3.1656	3.1656
Cl4	1.9797	2.7992	2.7853		3.8125	2.9087	2.9087
H5	2.1422	1.1016	2.7114	3.8125		1.8125	1.8125
H6	2.1294	1.1029	3.1656	2.9087	1.8125		1.7787
H7	2.1294	1.1029	3.1656	2.9087	1.8125	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.088	C1	C2	H6	109.000
C1	C2	H7	109.000	C2	C1	O3	133.586
C2	C1	Cl4	106.398	O3	C1	Cl4	120.017
H5	C2	H6	110.602	H5	C2	H7	110.602
H6	C2	H7	107.487

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

using model chemistry: PBEPBE/3-21G

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	0.287
2	C	-0.670
3	O	-0.319
4	Cl	-0.119
5	H	0.258
6	H	0.282
7	H	0.282

	x	y	z	Total
	3.135	1.638	0.000	3.537
CHELPG
AIM
ESP

	x	y	z
x	4.553	0.622	0.000
y	0.622	7.019	0.000
z	0.000	0.000	2.581

<r²>	108.333
(<r²>)^1/2	10.408

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

using model chemistry: PBEPBE/3-21G

States and conformations

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