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	hartrees
Energy at 0K	-550.707621
Energy at 298.15K	-550.709455
HF Energy	-550.707621
Nuclear repulsion energy	336.849423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1996	1919	224.53
2	A'	1382	1328	85.37
3	A'	1299	1249	343.27
4	A'	1137	1093	291.32
5	A'	822	790	5.97
6	A'	697	670	48.44
7	A'	594	571	1.83
8	A'	425	409	1.97
9	A'	383	368	0.07
10	A'	212	204	3.90
11	A"	1245	1197	302.74
12	A"	775	745	14.93
13	A"	516	496	8.02
14	A"	230	221	5.68
15	A"	34	33	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.580	0.000
C2	-0.302	-0.903	0.000
O3	-1.393	-1.345	0.000
F4	-1.014	1.327	0.000
F5	0.801	0.865	1.081
F6	0.801	0.865	-1.081
F7	0.801	-1.646	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5313	2.4221	1.3219	1.3320	1.3320	2.3408
C2	1.5313		1.1769	2.3409	2.3479	2.3479	1.3300
O3	2.4221	1.1769		2.6981	3.2965	3.2965	2.2152
F4	1.3219	2.3409	2.6981		2.1628	2.1628	3.4829
F5	1.3320	2.3479	3.2965	2.1628		2.1616	2.7332
F6	1.3320	2.3479	3.2965	2.1628	2.1616		2.7332
F7	2.3408	1.3300	2.2152	3.4829	2.7332	2.7332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.354	C1	C2	F7	109.589
C2	C1	F4	110.048	C2	C1	F5	109.979
C2	C1	F6	109.979	O3	C2	F7	124.056
F4	C1	F5	109.170	F4	C1	F6	109.170
F5	C1	F6	108.464

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

using model chemistry: B1B95/cc-pVDZ

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	0.490
2	C	0.219
3	O	-0.136
4	F	-0.135
5	F	-0.151
6	F	-0.151
7	F	-0.137

	x	y	z	Total
	0.565	0.300	0.000	0.640
CHELPG
AIM
ESP

	x	y	z
x	3.979	0.197	0.000
y	0.197	3.369	0.000
z	0.000	0.000	2.693

<r²>	161.593
(<r²>)^1/2	12.712

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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