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	hartrees
Energy at 0K	-550.431973
Energy at 298.15K	-550.433632
HF Energy	-550.431973
Nuclear repulsion energy	332.502970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1892	1873	204.27
2	A'	1264	1250	73.14
3	A'	1185	1172	327.06
4	A'	1045	1035	270.61
5	A'	772	764	7.46
6	A'	663	656	37.57
7	A'	564	558	1.39
8	A'	405	401	1.48
9	A'	369	365	0.05
10	A'	217	215	3.38
11	A"	1130	1119	286.42
12	A"	732	724	15.08
13	A"	493	488	5.20
14	A"	224	222	4.82
15	A"	34	33	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.585	0.000
C2	-0.314	-0.912	0.000
O3	-1.411	-1.361	0.000
F4	-1.024	1.350	0.000
F5	0.812	0.871	1.097
F6	0.812	0.871	-1.097
F7	0.812	-1.665	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5471	2.4499	1.3404	1.3514	1.3514	2.3678
C2	1.5471		1.1860	2.3703	2.3769	2.3769	1.3549
O3	2.4499	1.1860		2.7378	3.3360	3.3360	2.2444
F4	1.3404	2.3703	2.7378		2.1921	2.1921	3.5302
F5	1.3514	2.3769	3.3360	2.1921		2.1946	2.7636
F6	1.3514	2.3769	3.3360	2.1921	2.1946		2.7636
F7	2.3678	1.3549	2.2444	3.5302	2.7636	2.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.872	C1	C2	F7	109.174
C2	C1	F4	110.138	C2	C1	F5	109.996
C2	C1	F6	109.996	O3	C2	F7	123.954
F4	C1	F5	109.049	F4	C1	F6	109.049
F5	C1	F6	108.582

All results from a given calculation for CF₃COF (trifluoroacetyl fluoride)

using model chemistry: PBEPBE/6-311G*

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	0.524
2	C	0.281
3	O	-0.197
4	F	-0.145
5	F	-0.157
6	F	-0.157
7	F	-0.148

	x	y	z	Total
	0.523	0.329	0.000	0.618
CHELPG
AIM
ESP

	x	y	z
x	4.412	0.199	0.000
y	0.199	3.774	0.000
z	0.000	0.000	2.989

<r²>	165.468
(<r²>)^1/2	12.863

All results from a given calculation for CF3COF (trifluoroacetyl fluoride)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CF₃COF (trifluoroacetyl fluoride)