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	hartrees
Energy at 0K	-911.076491
Energy at 298.15K	-911.077791
HF Energy	-911.076491
Nuclear repulsion energy	386.492507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1830	1815	250.14
2	A'	1203	1193	117.67
3	A'	1179	1170	181.76
4	A'	871	864	241.68
5	A'	699	694	77.22
6	A'	550	545	5.90
7	A'	467	463	19.15
8	A'	370	367	0.60
9	A'	318	315	5.49
10	A'	187	186	1.35
11	A"	1155	1146	248.25
12	A"	664	659	4.00
13	A"	477	473	4.47
14	A"	216	214	3.39
15	A"	32	32	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.549	-0.706	0.000
C2	0.080	0.796	0.000
O3	0.837	1.722	0.000
F4	1.891	-0.742	0.000
F5	0.080	-1.331	1.103
F6	0.080	-1.331	-1.103
Cl7	-1.702	0.960	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5735	2.4454	1.3423	1.3513	1.3513	2.8003
C2	1.5735		1.1962	2.3756	2.3958	2.3958	1.7898
O3	2.4454	1.1962		2.6800	3.3333	3.3333	2.6513
F4	1.3423	2.3756	2.6800		2.2000	2.2000	3.9754
F5	1.3513	2.3958	3.3333	2.2000		2.2053	3.1048
F6	1.3513	2.3958	3.3333	2.2000	2.2053		3.1048
Cl7	2.8003	1.7898	2.6513	3.9754	3.1048	3.1048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.411	C1	C2	Cl7	112.575
C2	C1	F4	108.862	C2	C1	F5	109.766
C2	C1	F6	109.766	O3	C2	Cl7	124.014
F4	C1	F5	109.527	F4	C1	F6	109.527
F5	C1	F6	109.380

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

using model chemistry: BLYP/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	0.725
2	C	0.188
3	O	-0.287
4	F	-0.209
5	F	-0.211
6	F	-0.211
7	Cl	0.005

	x	y	z	Total
	-0.113	-0.651	0.000	0.661
CHELPG
AIM
ESP

	x	y	z
x	7.442	-0.115	0.000
y	-0.115	5.022	0.000
z	0.000	0.000	3.578

<r²>	222.357
(<r²>)^1/2	14.912

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

using model chemistry: BLYP/6-31G*

States and conformations

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