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	hartrees
Energy at 0K	-551.047682
Energy at 298.15K	-551.049525
HF Energy	-551.047682
Nuclear repulsion energy	335.095394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1941	1868	228.14
2	A'	1312	1263	79.20
3	A'	1230	1184	332.75
4	A'	1092	1052	274.30
5	A'	801	771	7.06
6	A'	690	664	43.90
7	A'	586	564	1.40
8	A'	420	405	1.69
9	A'	381	366	0.10
10	A'	229	220	3.18
11	A"	1174	1130	285.00
12	A"	767	739	19.45
13	A"	513	494	6.83
14	A"	240	231	5.47
15	A"	47	45	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.589	0.000
C2	-0.302	-0.917	0.000
O3	-1.390	-1.359	0.000
F4	-1.016	1.336	0.000
F5	0.801	0.875	1.087
F6	0.801	0.875	-1.087
F7	0.801	-1.659	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5536	2.4393	1.3244	1.3364	1.3364	2.3623
C2	1.5536		1.1745	2.3643	2.3683	2.3683	1.3288
O3	2.4393	1.1745		2.7217	3.3124	3.3124	2.2109
F4	1.3244	2.3643	2.7217		2.1668	2.1668	3.5037
F5	1.3364	2.3683	3.3124	2.1668		2.1735	2.7576
F6	1.3364	2.3683	3.3124	2.1668	2.1735		2.7576
F7	2.3623	1.3288	2.2109	3.5037	2.7576	2.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.232	C1	C2	F7	109.830
C2	C1	F4	110.221	C2	C1	F5	109.835
C2	C1	F6	109.835	O3	C2	F7	123.938
F4	C1	F5	109.050	F4	C1	F6	109.050
F5	C1	F6	108.821

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

using model chemistry: B3LYP/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	0.490
2	C	0.267
3	O	-0.163
4	F	-0.141
5	F	-0.153
6	F	-0.153
7	F	-0.146

	x	y	z	Total
	0.585	0.322	0.000	0.668
CHELPG
AIM
ESP

	x	y	z
x	4.897	0.204	0.000
y	0.204	4.381	0.000
z	0.000	0.000	3.561

<r²>	163.906
(<r²>)^1/2	12.803

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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