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	hartrees
Energy at 0K	-551.004297
Energy at 298.15K	-551.006076
HF Energy	-551.004297
Nuclear repulsion energy	334.734817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1922	1861	214.59
2	A'	1309	1268	78.38
3	A'	1225	1187	327.27
4	A'	1088	1053	265.91
5	A'	796	771	6.47
6	A'	681	660	42.65
7	A'	580	562	1.46
8	A'	415	402	1.62
9	A'	375	363	0.07
10	A'	216	209	3.28
11	A"	1169	1132	281.03
12	A"	759	735	16.06
13	A"	504	488	6.38
14	A"	230	223	5.18
15	A"	39	38	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.584	0.000
C2	-0.309	-0.911	0.000
O3	-1.399	-1.360	0.000
F4	-1.017	1.342	0.000
F5	0.805	0.869	1.088
F6	0.805	0.869	-1.088
F7	0.805	-1.654	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5435	2.4402	1.3294	1.3409	1.3409	2.3543
C2	1.5435		1.1791	2.3609	2.3654	2.3654	1.3399
O3	2.4402	1.1791		2.7286	3.3188	3.3188	2.2244
F4	1.3294	2.3609	2.7286		2.1740	2.1740	3.5066
F5	1.3409	2.3654	3.3188	2.1740		2.1764	2.7484
F6	1.3409	2.3654	3.3188	2.1740	2.1764		2.7484
F7	2.3543	1.3399	2.2244	3.5066	2.7484	2.7484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.832	C1	C2	F7	109.271
C2	C1	F4	110.309	C2	C1	F5	109.989
C2	C1	F6	109.989	O3	C2	F7	123.898
F4	C1	F5	109.011	F4	C1	F6	109.011
F5	C1	F6	108.497

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

using model chemistry: TPSSh/cc-pVTZ

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	0.459
2	C	0.251
3	O	-0.176
4	F	-0.125
5	F	-0.140
6	F	-0.140
7	F	-0.128

	x	y	z	Total
	0.595	0.322	0.000	0.677
CHELPG
AIM
ESP

	x	y	z
x	4.736	0.214	0.000
y	0.214	4.253	0.000
z	0.000	0.000	3.397

<r²>	163.744
(<r²>)^1/2	12.796

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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