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	hartrees
Energy at 0K	-550.637560
Energy at 298.15K	-550.639203
HF Energy	-550.637560
Nuclear repulsion energy	328.286596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1863	1792	159.10
2	A'	1290	1241	73.88
3	A'	1220	1173	241.04
4	A'	1075	1034	233.58
5	A'	762	733	4.42
6	A'	643	618	46.62
7	A'	557	536	3.13
8	A'	402	387	3.99
9	A'	372	358	0.04
10	A'	221	213	4.76
11	A"	1172	1128	236.14
12	A"	720	693	11.07
13	A"	471	453	11.81
14	A"	228	219	6.85
15	A"	36	35	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.074	0.575	0.000
C2	-0.318	-0.898	0.000
O3	-1.428	-1.359	0.000
F4	-1.049	1.365	0.000
F5	0.827	0.867	1.121
F6	0.827	0.867	-1.121
F7	0.827	-1.676	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5247	2.4488	1.3733	1.3818	1.3818	2.3733
C2	1.5247		1.2016	2.3782	2.3849	2.3849	1.3844
O3	2.4488	1.2016		2.7499	3.3616	3.3616	2.2775
F4	1.3733	2.3782	2.7499		2.2416	2.2416	3.5729
F5	1.3818	2.3849	3.3616	2.2416		2.2421	2.7795
F6	1.3818	2.3849	3.3616	2.2416	2.2421		2.7795
F7	2.3733	1.3844	2.2775	3.5729	2.7795	2.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.456	C1	C2	F7	109.241
C2	C1	F4	110.188	C2	C1	F5	110.178
C2	C1	F6	110.178	O3	C2	F7	123.303
F4	C1	F5	108.904	F4	C1	F6	108.904
F5	C1	F6	108.448

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

using model chemistry: B3LYP/6-31G

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	0.754
2	C	0.507
3	O	-0.273
4	F	-0.244
5	F	-0.247
6	F	-0.247
7	F	-0.251

	x	y	z	Total
	0.302	0.245	0.000	0.388
CHELPG
AIM
ESP

	x	y	z
x	4.219	0.160	0.000
y	0.160	3.166	0.000
z	0.000	0.000	2.594

<r²>	168.973
(<r²>)^1/2	12.999

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

using model chemistry: B3LYP/6-31G

States and conformations

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