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	hartrees
Energy at 0K	-551.009688
Energy at 298.15K	-551.011487
HF Energy	-551.009688
Nuclear repulsion energy	334.123965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1926	1856	226.93
2	A'	1295	1248	77.19
3	A'	1218	1174	352.49
4	A'	1081	1042	288.19
5	A'	792	763	7.26
6	A'	684	659	42.91
7	A'	581	560	1.55
8	A'	417	401	1.88
9	A'	375	362	0.06
10	A'	223	214	3.64
11	A"	1162	1120	309.16
12	A"	754	726	17.77
13	A"	508	490	7.06
14	A"	234	226	6.03
15	A"	45	43	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.586	0.000
C2	-0.307	-0.914	0.000
O3	-1.399	-1.360	0.000
F4	-1.020	1.340	0.000
F5	0.806	0.875	1.090
F6	0.806	0.875	-1.090
F7	0.806	-1.663	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5494	2.4428	1.3310	1.3425	1.3425	2.3648
C2	1.5494		1.1790	2.3644	2.3730	2.3730	1.3416
O3	2.4428	1.1790		2.7263	3.3235	3.3235	2.2255
F4	1.3310	2.3644	2.7263		2.1765	2.1765	3.5147
F5	1.3425	2.3730	3.3235	2.1765		2.1801	2.7629
F6	1.3425	2.3730	3.3235	2.1765	2.1801		2.7629
F7	2.3648	1.3416	2.2255	3.5147	2.7629	2.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.569	C1	C2	F7	109.563
C2	C1	F4	110.107	C2	C1	F5	110.073
C2	C1	F6	110.073	O3	C2	F7	123.869
F4	C1	F5	108.993	F4	C1	F6	108.993
F5	C1	F6	108.567

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

using model chemistry: TPSSh/TZVP

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	0.395
2	C	0.283
3	O	-0.185
4	F	-0.115
5	F	-0.127
6	F	-0.127
7	F	-0.123

	x	y	z	Total
	0.507	0.285	0.000	0.581
CHELPG
AIM
ESP

	x	y	z
x	4.826	0.214	0.000
y	0.214	4.162	0.000
z	0.000	0.000	3.339

<r²>	164.812
(<r²>)^1/2	12.838

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

using model chemistry: TPSSh/TZVP

States and conformations

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