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	hartrees
Energy at 0K	-911.146988
Energy at 298.15K	-911.148431
HF Energy	-911.146988
Nuclear repulsion energy	389.943486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1834	1809	269.19
2	A'	1199	1182	109.62
3	A'	1167	1150	227.58
4	A'	874	862	249.18
5	A'	717	707	73.36
6	A'	561	554	5.57
7	A'	479	473	18.60
8	A'	378	373	0.70
9	A'	323	319	5.02
10	A'	192	189	1.07
11	A"	1129	1113	271.38
12	A"	685	676	5.36
13	A"	495	488	3.90
14	A"	227	224	3.11
15	A"	36	36	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.547	-0.689	0.000
C2	0.083	0.804	0.000
O3	0.820	1.732	0.000
F4	1.883	-0.749	0.000
F5	0.083	-1.319	1.095
F6	0.083	-1.319	-1.095
Cl7	-1.694	0.938	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5639	2.4370	1.3375	1.3457	1.3457	2.7689
C2	1.5639		1.1845	2.3771	2.3894	2.3894	1.7820
O3	2.4370	1.1845		2.6994	3.3248	3.3248	2.6358
F4	1.3375	2.3771	2.6994		2.1827	2.1827	3.9542
F5	1.3457	2.3894	3.3248	2.1827		2.1898	3.0742
F6	1.3457	2.3894	3.3248	2.1827	2.1898		3.0742
Cl7	2.7689	1.7820	2.6358	3.9542	3.0742	3.0742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.810	C1	C2	Cl7	112.214
C2	C1	F4	109.424	C2	C1	F5	110.004
C2	C1	F6	110.004	O3	C2	Cl7	123.976
F4	C1	F5	109.093	F4	C1	F6	109.093
F5	C1	F6	109.200

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

using model chemistry: B97D3/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	0.481
2	C	0.107
3	O	-0.128
4	F	-0.120
5	F	-0.132
6	F	-0.132
7	Cl	-0.076

	x	y	z	Total
	-0.478	-0.432	0.000	0.644
CHELPG
AIM
ESP

	x	y	z
x	7.889	-0.123	0.000
y	-0.123	5.749	0.000
z	0.000	0.000	4.346

<r²>	219.196
(<r²>)^1/2	14.805

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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