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	hartrees
Energy at 0K	-911.137107
Energy at 298.15K	-911.138546
HF Energy	-911.137107
Nuclear repulsion energy	390.577983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1833	1809	272.65
2	A'	1197	1181	104.42
3	A'	1156	1141	228.01
4	A'	876	865	253.58
5	A'	717	708	67.76
6	A'	561	554	5.80
7	A'	484	478	17.06
8	A'	380	375	0.53
9	A'	324	320	4.09
10	A'	193	190	1.10
11	A"	1116	1102	269.07
12	A"	685	676	5.40
13	A"	494	488	3.49
14	A"	227	224	2.67
15	A"	36	35	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.544	-0.691	0.000
C2	0.080	0.805	0.000
O3	0.820	1.729	0.000
F4	1.877	-0.755	0.000
F5	0.080	-1.321	1.093
F6	0.080	-1.321	-1.093
Cl7	-1.684	0.944	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5667	2.4355	1.3347	1.3442	1.3442	2.7641
C2	1.5667		1.1837	2.3803	2.3903	2.3903	1.7694
O3	2.4355	1.1837		2.6995	3.3228	3.3228	2.6244
F4	1.3347	2.3803	2.6995		2.1785	2.1785	3.9462
F5	1.3442	2.3903	3.3228	2.1785		2.1863	3.0718
F6	1.3442	2.3903	3.3228	2.1785	2.1863		3.0718
Cl7	2.7641	1.7694	2.6244	3.9462	3.0718	3.0718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.778	C1	C2	Cl7	112.289
C2	C1	F4	109.677	C2	C1	F5	110.058
C2	C1	F6	110.058	O3	C2	Cl7	123.932
F4	C1	F5	108.968	F4	C1	F6	108.968
F5	C1	F6	109.086

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	1.644
2	C	0.199
3	O	-0.540
4	F	-0.452
5	F	-0.395
6	F	-0.395
7	Cl	-0.061

	x	y	z	Total
	-0.685	-0.382	0.000	0.784
CHELPG
AIM
ESP

	x	y	z
x	8.691	-0.169	0.000
y	-0.169	6.868	0.000
z	0.000	0.000	5.434

<r²>	218.973
(<r²>)^1/2	14.798

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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