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	hartrees
Energy at 0K	-548.200917
Energy at 298.15K	-548.202612
HF Energy	-548.200917
Nuclear repulsion energy	337.067731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1951	1915	186.98
2	A'	1354	1328	62.44
3	A'	1296	1272	294.81
4	A'	1139	1118	224.65
5	A'	815	800	4.29
6	A'	676	663	43.37
7	A'	580	569	1.54
8	A'	410	403	1.49
9	A'	377	370	0.05
10	A'	209	205	3.16
11	A"	1239	1216	253.03
12	A"	739	725	8.54
13	A"	498	489	5.89
14	A"	213	209	4.25
15	A"	24	24	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.077	0.579	0.000
C2	-0.304	-0.895	0.000
O3	-1.404	-1.341	0.000
F4	-1.012	1.328	0.000
F5	0.804	0.853	1.082
F6	0.804	0.853	-1.082
F7	0.804	-1.632	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5231	2.4254	1.3217	1.3321	1.3321	2.3273
C2	1.5231		1.1867	2.3333	2.3360	2.3360	1.3305
O3	2.4254	1.1867		2.6980	3.2957	3.2957	2.2269
F4	1.3217	2.3333	2.6980		2.1665	2.1665	3.4723
F5	1.3321	2.3360	3.2957	2.1665		2.1650	2.7105
F6	1.3321	2.3360	3.2957	2.1665	2.1650		2.7105
F7	2.3273	1.3305	2.2269	3.4723	2.7105	2.7105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.581	C1	C2	F7	109.100
C2	C1	F4	110.003	C2	C1	F5	109.614
C2	C1	F6	109.614	O3	C2	F7	124.319
F4	C1	F5	109.444	F4	C1	F6	109.444
F5	C1	F6	108.699

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

using model chemistry: LSDA/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	0.585
2	C	0.414
3	O	-0.304
4	F	-0.169
5	F	-0.181
6	F	-0.181
7	F	-0.164

	x	y	z	Total
	0.799	0.421	0.000	0.903
CHELPG
AIM
ESP

	x	y	z
x	4.273	0.236	0.000
y	0.236	3.708	0.000
z	0.000	0.000	2.924

<r²>	160.760
(<r²>)^1/2	12.679

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

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

States and conformations

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