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	hartrees
Energy at 0K	-114.604994
Energy at 298.15K	-114.606320
HF Energy	-114.604994
Nuclear repulsion energy	172.007995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	189	189	2.90
2	A"	1133	1133	268.61
3	A"	669	669	3.59
4	A'	1774	1774	266.70
5	A'	1227	1227	84.59
6	A'	1166	1166	190.98
7	A'	902	902	277.72
8	A'	688	688	46.52
9	A'	539	539	13.04
10	A'	486	486	11.96
11	A'	381	381	2.50
12	A'	319	319	1.33
13	A"	459	459	13.46
14	A"	226	226	8.39
15	A"	36	36	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.552	-0.684	0.000
C2	0.081	0.807	0.000
O3	0.840	1.750	0.000
F4	1.931	-0.756	0.000
F5	0.081	-1.347	1.125
F6	0.081	-1.347	-1.125
Cl7	-1.727	0.960	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5637	2.4517	1.3811	1.3884	1.3884	2.8100
C2	1.5637		1.2116	2.4222	2.4301	2.4301	1.8139
O3	2.4517	1.2116		2.7336	3.3822	3.3822	2.6861
F4	1.3811	2.4222	2.7336		2.2450	2.2450	4.0405
F5	1.3884	2.4301	3.3822	2.2450		2.2502	3.1395
F6	1.3884	2.4301	3.3822	2.2450	2.2502		3.1395
Cl7	2.8100	1.8139	2.6861	4.0405	3.1395	3.1395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.620	C1	C2	F7	112.395
C2	C1	F4	110.527	C2	C1	F5	110.672
C2	C1	F6	110.672	O3	C2	F7	123.985
F4	C1	F5	108.311	F4	C1	F6	108.311
F5	C1	F6	108.261

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

using model chemistry: wB97X-D/CEP-121G

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	0.393
2	C	-0.167
3	O	0.000
4	F	-0.111
5	F	-0.124
6	F	-0.124
7	Cl	0.134

	x	y	z	Total
	-0.682	0.030	0.000	0.682
CHELPG
AIM
ESP

	x	y	z
x	4.641	0.180	0.000
y	0.180	3.694	0.000
z	0.000	0.000	3.018

<r²>	157.698
(<r²>)^1/2	12.558

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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