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	hartrees
Energy at 0K	-611.931073
Energy at 298.15K	-611.934537
Nuclear repulsion energy	150.323450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	2993	8.33
2	A'	3191	2905	1.47
3	A'	2044	1861	425.43
4	A'	1582	1440	11.75
5	A'	1525	1389	15.21
6	A'	1213	1105	164.73
7	A'	1036	943	82.77
8	A'	654	595	149.86
9	A'	491	447	13.52
10	A'	366	334	1.51
11	A"	3262	2970	2.84
12	A"	1590	1448	11.22
13	A"	1148	1045	3.32
14	A"	572	521	5.34
15	A"	156	142	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.524	0.000
C2	1.486	0.720	0.000
O3	-0.822	1.342	0.000
Cl4	-0.462	-1.204	0.000
H5	1.699	1.778	0.000
H6	1.910	0.247	0.875
H7	1.910	0.247	-0.875

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4990	1.1603	1.7890	2.1121	2.1189	2.1189
C2	1.4990		2.3908	2.7387	1.0791	1.0813	1.0813
O3	1.1603	2.3908		2.5721	2.5591	3.0709	3.0709
Cl4	1.7890	2.7387	2.5721		3.6834	2.9153	2.9153
H5	2.1121	1.0791	2.5591	3.6834		1.7759	1.7759
H6	2.1189	1.0813	3.0709	2.9153	1.7759		1.7500
H7	2.1189	1.0813	3.0709	2.9153	1.7759	1.7500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.930	C1	C2	H6	109.339
C1	C2	H7	109.339	C2	C1	O3	127.606
C2	C1	Cl4	112.502	O3	C1	Cl4	119.892
H5	C2	H6	110.584	H5	C2	H7	110.584
H6	C2	H7	108.042

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

using model chemistry: HF/aug-cc-pVTZ

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	0.470
2	C	-0.714
3	O	-0.538
4	Cl	-0.220
5	H	0.321
6	H	0.340
7	H	0.340

	x	y	z	Total
	2.988	0.039	0.000	2.988
CHELPG
AIM
ESP

	x	y	z
x	6.108	0.335	0.000
y	0.335	7.259	0.000
z	0.000	0.000	4.644

<r²>	100.338
(<r²>)^1/2	10.017

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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