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	hartrees
Energy at 0K	-911.225078
Energy at 298.15K	-911.226710
HF Energy	-911.225078
Nuclear repulsion energy	393.959042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1923	1840	295.74
2	A'	1285	1229	97.33
3	A'	1252	1198	242.64
4	A'	939	898	265.59
5	A'	757	724	74.30
6	A'	587	562	7.47
7	A'	517	494	14.44
8	A'	402	385	0.05
9	A'	337	323	3.39
10	A'	195	187	1.37
11	A"	1214	1161	273.67
12	A"	720	688	5.13
13	A"	516	494	5.55
14	A"	234	224	3.42
15	A"	38	37	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.537	-0.696	0.000
C2	0.078	0.793	0.000
O3	0.821	1.703	0.000
F4	1.854	-0.753	0.000
F5	0.078	-1.316	1.081
F6	0.078	-1.316	-1.081
Cl7	-1.668	0.957	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5587	2.4164	1.3188	1.3283	1.3283	2.7556
C2	1.5587		1.1749	2.3548	2.3708	2.3708	1.7536
O3	2.4164	1.1749		2.6642	3.2924	3.2924	2.5988
F4	1.3188	2.3548	2.6642		2.1547	2.1547	3.9151
F5	1.3283	2.3708	3.2924	2.1547		2.1629	3.0636
F6	1.3283	2.3708	3.2924	2.1547	2.1629		3.0636
Cl7	2.7556	1.7536	2.5988	3.9151	3.0636	3.0636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.636	C1	C2	Cl7	112.464
C2	C1	F4	109.558	C2	C1	F5	110.151
C2	C1	F6	110.151	O3	C2	Cl7	123.900
F4	C1	F5	108.972	F4	C1	F6	108.972
F5	C1	F6	109.008

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

using model chemistry: wB97X-D/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	1.250
2	C	0.340
3	O	-0.486
4	F	-0.339
5	F	-0.331
6	F	-0.331
7	Cl	-0.104

	x	y	z	Total
	-0.715	-0.410	0.000	0.825
CHELPG
AIM
ESP

	x	y	z
x	8.205	-0.101	0.000
y	-0.101	6.591	0.000
z	0.000	0.000	5.303

<r²>	215.884
(<r²>)^1/2	14.693

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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