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	hartrees
Energy at 0K	-540.791750
Energy at 298.15K	-540.793156
HF Energy	-540.791750
Nuclear repulsion energy	325.793672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2137	1745	45.59
2	A'	1538	1256	29.82
3	A'	1483	1211	83.83
4	A'	1277	1043	124.70
5	A'	863	704	0.28
6	A'	679	554	70.01
7	A'	588	480	3.95
8	A'	421	344	3.12
9	A'	369	302	0.00
10	A'	187	153	2.27
11	A"	1497	1222	81.43
12	A"	761	622	2.36
13	A"	488	398	11.06
14	A"	231	189	3.69
15	A"	16	13	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.082	0.608	0.000
C2	-0.280	-0.950	0.000
O3	-1.405	-1.397	0.000
F4	-1.070	1.348	0.000
F5	0.817	0.930	1.113
F6	0.817	0.930	-1.113
F7	0.817	-1.739	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.6000	2.4959	1.3688	1.3721	1.3721	2.4600
C2	1.6000		1.2102	2.4306	2.4449	2.4449	1.3512
O3	2.4959	1.2102		2.7654	3.4042	3.4042	2.2481
F4	1.3688	2.4306	2.7654		2.2301	2.2301	3.6185
F5	1.3721	2.4449	3.4042	2.2301		2.2257	2.8921
F6	1.3721	2.4449	3.4042	2.2301	2.2257		2.8921
F7	2.4600	1.3512	2.2481	3.6185	2.8921	2.8921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.705	C1	C2	F7	112.662
C2	C1	F4	109.666	C2	C1	F5	110.461
C2	C1	F6	110.461	O3	C2	F7	122.633
F4	C1	F5	108.903	F4	C1	F6	108.903
F5	C1	F6	108.406

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

using model chemistry: HF/STO-3G

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	0.413
2	C	0.313
3	O	-0.198
4	F	-0.133
5	F	-0.136
6	F	-0.136
7	F	-0.122

	x	y	z	Total
	0.565	0.151	0.000	0.585
CHELPG
AIM
ESP

	x	y	z
x	2.654	0.201	0.000
y	0.201	2.028	0.000
z	0.000	0.000	1.390

<r²>	169.997
(<r²>)^1/2	13.038

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

using model chemistry: HF/STO-3G

States and conformations

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