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	hartrees
Energy at 0K	-550.489523
Energy at 298.15K	-550.491219
HF Energy	-550.489523
Nuclear repulsion energy	332.735990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1878	1865	199.49
2	A'	1259	1251	67.66
3	A'	1181	1173	313.89
4	A'	1050	1042	245.37
5	A'	774	769	6.88
6	A'	664	659	37.02
7	A'	564	560	1.23
8	A'	403	400	1.25
9	A'	368	366	0.07
10	A'	217	216	2.85
11	A"	1126	1118	267.30
12	A"	735	730	14.82
13	A"	494	491	4.84
14	A"	226	225	4.34
15	A"	40	39	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.587	0.000
C2	-0.313	-0.913	0.000
O3	-1.410	-1.364	0.000
F4	-1.022	1.351	0.000
F5	0.811	0.871	1.096
F6	0.811	0.871	-1.096
F7	0.811	-1.663	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5500	2.4534	1.3379	1.3496	1.3496	2.3666
C2	1.5500		1.1858	2.3718	2.3768	2.3768	1.3515
O3	2.4534	1.1858		2.7427	3.3365	3.3365	2.2409
F4	1.3379	2.3718	2.7427		2.1886	2.1886	3.5270
F5	1.3496	2.3768	3.3365	2.1886		2.1926	2.7610
F6	1.3496	2.3768	3.3365	2.1886	2.1926		2.7610
F7	2.3666	1.3515	2.2409	3.5270	2.7610	2.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.967	C1	C2	F7	109.112
C2	C1	F4	110.213	C2	C1	F5	109.922
C2	C1	F6	109.922	O3	C2	F7	123.921
F4	C1	F5	109.050	F4	C1	F6	109.050
F5	C1	F6	108.651

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

using model chemistry: PBEPBE/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	0.405
2	C	0.197
3	O	-0.148
4	F	-0.105
5	F	-0.120
6	F	-0.120
7	F	-0.108

	x	y	z	Total
	0.586	0.342	0.000	0.679
CHELPG
AIM
ESP

	x	y	z
x	4.894	0.211	0.000
y	0.211	4.438	0.000
z	0.000	0.000	3.510

<r²>	165.374
(<r²>)^1/2	12.860

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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