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	hartrees
Energy at 0K	-911.054265
Energy at 298.15K	-911.055824
HF Energy	-911.054265
Nuclear repulsion energy	393.067158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	195	185	1.92
2	A"	1247	1188	303.49
3	A"	716	682	4.74
4	A'	1950	1857	296.06
5	A'	1304	1242	108.74
6	A'	1280	1219	263.70
7	A'	941	897	281.42
8	A'	753	717	77.94
9	A'	587	559	7.32
10	A'	516	491	15.92
11	A'	402	383	0.08
12	A'	338	322	3.61
13	A"	519	495	7.92
14	A"	237	225	5.72
15	A"	36	34	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.541	-0.689	0.000
C2	0.082	0.792	0.000
O3	0.819	1.714	0.000
F4	1.866	-0.740	0.000
F5	0.082	-1.313	1.083
F6	0.082	-1.313	-1.083
Cl7	-1.680	0.940	0.000

	C1	C2	O3	F4	F5	F6	Cl7
C1		1.5509	2.4186	1.3255	1.3317	1.3317	2.7546
C2	1.5509		1.1798	2.3518	2.3679	2.3679	1.7684
O3	2.4186	1.1798		2.6678	3.2983	3.2983	2.6162
F4	1.3255	2.3518	2.6678		2.1641	2.1641	3.9238
F5	1.3317	2.3679	3.2983	2.1641		2.1658	3.0585
F6	1.3317	2.3679	3.2983	2.1641	2.1658		3.0585
Cl7	2.7546	1.7684	2.6162	3.9238	3.0585	3.0585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.118	C1	C2	F7	112.007
C2	C1	F4	109.443	C2	C1	F5	110.225
C2	C1	F6	110.225	O3	C2	F7	123.876
F4	C1	F5	109.056	F4	C1	F6	109.056
F5	C1	F6	108.808

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

using model chemistry: wB97X-D/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	0.543
2	C	0.027
3	O	-0.100
4	F	-0.139
5	F	-0.146
6	F	-0.146
7	Cl	-0.040

	x	y	z	Total
	-0.389	-0.455	0.000	0.599
CHELPG
AIM
ESP

	x	y	z
x	3.983	0.194	0.000
y	0.194	3.366	0.000
z	0.000	0.000	2.701

<r²>	216.324
(<r²>)^1/2	14.708

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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