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	hartrees
Energy at 0K	-542.371186
Energy at 298.15K	-542.372195
HF Energy	-542.274929
Nuclear repulsion energy	319.016782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1844	1844	41.30
2	A'	1353	1353	61.53
3	A'	1295	1295	76.76
4	A'	1132	1132	116.65
5	A'	770	770	0.07
6	A'	622	622	49.97
7	A'	533	533	2.44
8	A'	375	375	1.54
9	A'	326	326	0.05
10	A'	165	165	1.43
11	A"	1317	1317	103.46
12	A"	668	668	0.57
13	A"	446	446	5.41
14	A"	199	199	1.72
15	A"	21	21	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.626	0.000
C2	-0.296	-0.974	0.000
O3	-1.450	-1.449	0.000
F4	-1.083	1.380	0.000
F5	0.837	0.948	1.133
F6	0.837	0.948	-1.133
F7	0.837	-1.754	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.6453	2.5827	1.3922	1.3962	1.3962	2.4953
C2	1.6453		1.2480	2.4818	2.5024	2.5024	1.3757
O3	2.5827	1.2480		2.8527	3.5016	3.5016	2.3073
F4	1.3922	2.4818	2.8527		2.2708	2.2708	3.6752
F5	1.3962	2.5024	3.5016	2.2708		2.2664	2.9301
F6	1.3962	2.5024	3.5016	2.2708	2.2664		2.9301
F7	2.4953	1.3757	2.3073	3.6752	2.9301	2.9301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.865	C1	C2	F7	111.061
C2	C1	F4	109.298	C2	C1	F5	110.455
C2	C1	F6	110.455	O3	C2	F7	123.074
F4	C1	F5	109.047	F4	C1	F6	109.047
F5	C1	F6	108.506

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

using model chemistry: B2PLYP/STO-3G

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	0.305
2	C	0.215
3	O	-0.163
4	F	-0.095
5	F	-0.099
6	F	-0.099
7	F	-0.065

	x	y	z	Total
	0.695	0.157	0.000	0.712
CHELPG
AIM
ESP

	x	y	z
x	2.915	0.144	0.000
y	0.144	2.426	0.000
z	0.000	0.000	1.569

<r²>	176.008
(<r²>)^1/2	13.267

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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