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	hartrees
Energy at 0K	-548.601366
Energy at 298.15K	-548.603590
HF Energy	-548.601366
Nuclear repulsion energy	341.644191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2143	1942	303.81
2	A'	1506	1365	109.65
3	A'	1426	1292	374.17
4	A'	1245	1128	345.95
5	A'	898	814	5.54
6	A'	771	699	65.01
7	A'	655	593	2.15
8	A'	471	427	2.68
9	A'	419	379	0.20
10	A'	248	225	4.17
11	A"	1370	1242	319.76
12	A"	869	788	28.63
13	A"	573	519	12.29
14	A"	267	242	8.11
15	A"	53	48	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.074	0.582	0.000
C2	-0.294	-0.909	0.000
O3	-1.361	-1.346	0.000
F4	-0.994	1.318	0.000
F5	0.783	0.865	1.062
F6	0.783	0.865	-1.062
F7	0.783	-1.635	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5358	2.4038	1.2971	1.3075	1.3075	2.3281
C2	1.5358		1.1531	2.3343	2.3314	2.3314	1.2998
O3	2.4038	1.1531		2.6894	3.2582	3.2582	2.1642
F4	1.2971	2.3343	2.6894		2.1188	2.1188	3.4471
F5	1.3075	2.3314	3.2582	2.1188		2.1230	2.7168
F6	1.3075	2.3314	3.2582	2.1188	2.1230		2.7168
F7	2.3281	1.2998	2.1642	3.4471	2.7168	2.7168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.163	C1	C2	F7	110.102
C2	C1	F4	110.691	C2	C1	F5	109.903
C2	C1	F6	109.903	O3	C2	F7	123.735
F4	C1	F5	108.872	F4	C1	F6	108.872
F5	C1	F6	108.555

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

using model chemistry: HF/Def2TZVPP

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	0.686
2	C	0.464
3	O	-0.295
4	F	-0.206
5	F	-0.219
6	F	-0.219
7	F	-0.210

	x	y	z	Total
	0.788	0.392	0.000	0.880
CHELPG
AIM
ESP

	x	y	z
x	4.284	0.234	0.000
y	0.234	3.764	0.000
z	0.000	0.000	3.144

<r²>	158.973
(<r²>)^1/2	12.608

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

using model chemistry: HF/Def2TZVPP

States and conformations

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