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	hartrees
Energy at 0K	-550.300370
Energy at 298.15K	-550.302237
HF Energy	-550.300370
Nuclear repulsion energy	336.378058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1993	1916	223.85
2	A'	1380	1327	83.40
3	A'	1298	1248	342.21
4	A'	1136	1092	289.09
5	A'	821	789	6.03
6	A'	697	671	47.07
7	A'	595	572	1.73
8	A'	426	410	1.91
9	A'	387	372	0.06
10	A'	221	212	3.72
11	A"	1243	1195	300.45
12	A"	777	747	15.21
13	A"	518	498	7.66
14	A"	234	225	5.48
15	A"	38	37	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.581	0.000
C2	-0.303	-0.905	0.000
O3	-1.395	-1.348	0.000
F4	-1.015	1.330	0.000
F5	0.802	0.866	1.082
F6	0.802	0.866	-1.082
F7	0.802	-1.649	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5337	2.4262	1.3234	1.3337	1.3337	2.3449
C2	1.5337		1.1788	2.3453	2.3510	2.3510	1.3315
O3	2.4262	1.1788		2.7043	3.3013	3.3013	2.2173
F4	1.3234	2.3453	2.7043		2.1650	2.1650	3.4887
F5	1.3337	2.3510	3.3013	2.1650		2.1646	2.7377
F6	1.3337	2.3510	3.3013	2.1650	2.1646		2.7377
F7	2.3449	1.3315	2.2173	3.4887	2.7377	2.7377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.378	C1	C2	F7	109.648
C2	C1	F4	110.130	C2	C1	F5	109.958
C2	C1	F6	109.958	O3	C2	F7	123.974
F4	C1	F5	109.137	F4	C1	F6	109.137
F5	C1	F6	108.489

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

using model chemistry: PBE1PBE/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	0.499
2	C	0.218
3	O	-0.141
4	F	-0.136
5	F	-0.152
6	F	-0.152
7	F	-0.136

	x	y	z	Total
	0.594	0.319	0.000	0.674
CHELPG
AIM
ESP

	x	y	z
x	3.993	0.196	0.000
y	0.196	3.377	0.000
z	0.000	0.000	2.705

<r²>	162.063
(<r²>)^1/2	12.730

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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