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	hartrees
Energy at 0K	-551.016677
Energy at 298.15K	-551.018531
HF Energy	-551.016677
Nuclear repulsion energy	335.214760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1942	1877	220.00
2	A'	1317	1274	77.46
3	A'	1235	1194	325.07
4	A'	1097	1060	270.62
5	A'	804	777	6.67
6	A'	691	668	43.38
7	A'	587	568	1.40
8	A'	421	407	1.68
9	A'	381	368	0.10
10	A'	227	219	3.27
11	A"	1180	1140	277.26
12	A"	768	743	18.81
13	A"	514	497	6.79
14	A"	239	231	5.38
15	A"	44	43	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.585	0.000
C2	-0.308	-0.911	0.000
O3	-1.395	-1.357	0.000
F4	-1.016	1.340	0.000
F5	0.803	0.869	1.087
F6	0.803	0.869	-1.087
F7	0.803	-1.655	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.5448	2.4363	1.3271	1.3384	1.3384	2.3549
C2	1.5448		1.1750	2.3598	2.3635	2.3635	1.3372
O3	2.4363	1.1750		2.7236	3.3122	3.3122	2.2188
F4	1.3271	2.3598	2.7236		2.1707	2.1707	3.5038
F5	1.3384	2.3635	3.3122	2.1707		2.1738	2.7477
F6	1.3384	2.3635	3.3122	2.1707	2.1738		2.7477
F7	2.3549	1.3372	2.2188	3.5038	2.7477	2.7477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.685	C1	C2	F7	109.381
C2	C1	F4	110.282	C2	C1	F5	109.915
C2	C1	F6	109.915	O3	C2	F7	123.934
F4	C1	F5	109.050	F4	C1	F6	109.050
F5	C1	F6	108.596

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

using model chemistry: B3LYPultrafine/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	0.491
2	C	0.254
3	O	-0.173
4	F	-0.134
5	F	-0.150
6	F	-0.150
7	F	-0.138

	x	y	z	Total
	0.597	0.327	0.000	0.680
CHELPG
AIM
ESP

	x	y	z
x	4.658	0.209	0.000
y	0.209	4.174	0.000
z	0.000	0.000	3.355

<r²>	163.578
(<r²>)^1/2	12.790

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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