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	hartrees
Energy at 0K	-550.788329
Energy at 298.15K	-550.790115
HF Energy	-550.788329
Nuclear repulsion energy	334.645612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1961	1884	199.63
2	A'	1348	1295	70.55
3	A'	1278	1228	304.82
4	A'	1124	1080	265.46
5	A'	807	776	5.21
6	A'	684	657	44.86
7	A'	585	562	1.46
8	A'	418	402	1.82
9	A'	381	366	0.08
10	A'	222	213	3.47
11	A"	1225	1177	264.20
12	A"	754	725	14.01
13	A"	506	486	7.12
14	A"	229	220	5.29
15	A"	38	36	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.585	0.000
C2	-0.307	-0.906	0.000
O3	-1.404	-1.354	0.000
F4	-1.019	1.341	0.000
F5	0.807	0.864	1.091
F6	0.807	0.864	-1.091
F7	0.807	-1.651	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5397	2.4392	1.3317	1.3418	1.3418	2.3517
C2	1.5397		1.1843	2.3576	2.3588	2.3588	1.3402
O3	2.4392	1.1843		2.7223	3.3158	3.3158	2.2308
F4	1.3317	2.3576	2.7223		2.1800	2.1800	3.5053
F5	1.3418	2.3588	3.3158	2.1800		2.1811	2.7407
F6	1.3418	2.3588	3.3158	2.1800	2.1811		2.7407
F7	2.3517	1.3402	2.2308	3.5053	2.7407	2.7407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.645	C1	C2	F7	109.293
C2	C1	F4	110.170	C2	C1	F5	109.702
C2	C1	F6	109.702	O3	C2	F7	124.062
F4	C1	F5	109.256	F4	C1	F6	109.256
F5	C1	F6	108.729

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

using model chemistry: B3LYPultrafine/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	0.773
2	C	0.522
3	O	-0.350
4	F	-0.232
5	F	-0.243
6	F	-0.243
7	F	-0.227

	x	y	z	Total
	0.706	0.398	0.000	0.811
CHELPG
AIM
ESP

	x	y	z
x	4.198	0.224	0.000
y	0.224	3.606	0.000
z	0.000	0.000	2.873

<r²>	163.178
(<r²>)^1/2	12.774

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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