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	hartrees
Energy at 0K	-548.393058
Energy at 298.15K	-548.395278
HF Energy	-548.393058
Nuclear repulsion energy	342.167491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2158	1954	276.32
2	A'	1523	1379	100.31
3	A'	1442	1305	336.29
4	A'	1257	1138	317.71
5	A'	903	817	4.47
6	A'	769	696	64.85
7	A'	653	592	2.15
8	A'	470	426	2.71
9	A'	419	379	0.18
10	A'	245	222	4.16
11	A"	1385	1254	281.55
12	A"	872	790	27.15
13	A"	570	516	11.94
14	A"	264	239	7.50
15	A"	57	51	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.075	0.583	0.000
C2	-0.294	-0.905	0.000
O3	-1.365	-1.339	0.000
F4	-0.995	1.314	0.000
F5	0.785	0.857	1.061
F6	0.785	0.857	-1.061
F7	0.785	-1.623	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5327	2.4015	1.2955	1.3058	1.3058	2.3176
C2	1.5327		1.1555	2.3263	2.3226	2.3226	1.2965
O3	2.4015	1.1555		2.6783	3.2514	3.2514	2.1687
F4	1.2955	2.3263	2.6783		2.1219	2.1219	3.4340
F5	1.3058	2.3226	3.2514	2.1219		2.1218	2.6977
F6	1.3058	2.3226	3.2514	2.1219	2.1218		2.6977
F7	2.3176	1.2965	2.1687	3.4340	2.6977	2.6977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.012	C1	C2	F7	109.724
C2	C1	F4	110.400	C2	C1	F5	109.559
C2	C1	F6	109.559	O3	C2	F7	124.264
F4	C1	F5	109.312	F4	C1	F6	109.312
F5	C1	F6	108.670

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

using model chemistry: HF/6-31G(2df,p)

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	0.601
2	C	0.464
3	O	-0.349
4	F	-0.163
5	F	-0.195
6	F	-0.195
7	F	-0.163

	x	y	z	Total
	0.856	0.434	0.000	0.960
CHELPG
AIM
ESP

	x	y	z
x	4.076	0.238	0.000
y	0.238	3.681	0.000
z	0.000	0.000	3.043

<r²>	157.909
(<r²>)^1/2	12.566

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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