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	hartrees
Energy at 0K	-908.390724
Energy at 298.15K	-908.392658
HF Energy	-908.390724
Nuclear repulsion energy	397.917233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2101	1888	330.57
2	A'	1464	1315	103.30
3	A'	1431	1286	292.67
4	A'	1045	939	330.22
5	A'	820	737	84.38
6	A'	637	572	9.79
7	A'	567	509	13.36
8	A'	446	401	1.20
9	A'	372	334	3.18
10	A'	214	192	2.20
11	A"	1398	1256	313.54
12	A"	786	706	8.31
13	A"	556	499	11.61
14	A"	256	230	6.88
15	A"	49	44	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.532	-0.692	0.000
C2	0.076	0.775	0.000
O3	0.823	1.668	0.000
F4	1.836	-0.748	0.000
F5	0.076	-1.305	1.067
F6	0.076	-1.305	-1.067
Cl7	-1.654	0.964	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5370	2.3784	1.3052	1.3129	1.3129	2.7429
C2	1.5370		1.1643	2.3284	2.3386	2.3386	1.7404
O3	2.3784	1.1643		2.6205	3.2466	3.2466	2.5756
F4	1.3052	2.3284	2.6205		2.1330	2.1330	3.8879
F5	1.3129	2.3386	3.2466	2.1330		2.1348	3.0464
F6	1.3129	2.3386	3.2466	2.1330	2.1348		3.0464
Cl7	2.7429	1.7404	2.5756	3.8879	3.0464	3.0464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.796	C1	C2	Cl7	113.488
C2	C1	F4	109.744	C2	C1	F5	110.033
C2	C1	F6	110.033	O3	C2	Cl7	123.716
F4	C1	F5	109.113	F4	C1	F6	109.113
F5	C1	F6	108.779

All results from a given calculation for CF₃COCl (trifluoroacetyl chloride)

using model chemistry: HF/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	1.090
2	C	0.269
3	O	-0.389
4	F	-0.327
5	F	-0.337
6	F	-0.337
7	Cl	0.032

	x	y	z	Total
	-0.670	-0.635	0.000	0.923
CHELPG
AIM
ESP

	x	y	z
x	6.120	0.053	0.000
y	0.053	4.332	0.000
z	0.000	0.000	3.200

<r²>	212.821
(<r²>)^1/2	14.588

All results from a given calculation for CF3COCl (trifluoroacetyl chloride)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for CF₃COCl (trifluoroacetyl chloride)