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	hartrees
Energy at 0K	-547.718823
Energy at 298.15K	-547.720332
HF Energy	-547.718823
Nuclear repulsion energy	326.872941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1794	1784	122.43
2	A'	1204	1198	231.41
3	A'	1187	1181	34.20
4	A'	1049	1044	189.43
5	A'	728	724	1.52
6	A'	624	621	34.82
7	A'	537	534	2.57
8	A'	384	382	2.21
9	A'	356	354	0.03
10	A'	205	204	3.91
11	A"	1159	1152	201.85
12	A"	708	704	4.77
13	A"	464	461	6.75
14	A"	211	210	4.27
15	A"	37	37	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.078	0.584	0.000
C2	-0.327	-0.901	0.000
O3	-1.440	-1.379	0.000
F4	-1.060	1.360	0.000
F5	0.835	0.872	1.122
F6	0.835	0.872	-1.122
F7	0.835	-1.667	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5395	2.4812	1.3770	1.3841	1.3841	2.3751
C2	1.5395		1.2111	2.3771	2.3992	2.3992	1.3921
O3	2.4812	1.2111		2.7652	3.3919	3.3919	2.2937
F4	1.3770	2.3771	2.7652		2.2556	2.2556	3.5714
F5	1.3841	2.3992	3.3919	2.2556		2.2437	2.7762
F6	1.3841	2.3992	3.3919	2.2556	2.2437		2.7762
F7	2.3751	1.3921	2.2937	3.5714	2.7762	2.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.469	C1	C2	F7	108.125
C2	C1	F4	109.061	C2	C1	F5	110.183
C2	C1	F6	110.183	O3	C2	F7	123.406
F4	C1	F5	109.555	F4	C1	F6	109.555
F5	C1	F6	108.290

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

using model chemistry: BLYP/3-21G

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	0.684
2	C	0.537
3	O	-0.353
4	F	-0.220
5	F	-0.221
6	F	-0.221
7	F	-0.205

	x	y	z	Total
	0.461	0.355	0.000	0.582
CHELPG
AIM
ESP

	x	y	z
x	3.910	0.178	0.000
y	0.178	3.078	0.000
z	0.000	0.000	2.358

<r²>	169.249
(<r²>)^1/2	13.010

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

using model chemistry: BLYP/3-21G

States and conformations

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