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	hartrees
Energy at 0K	-116.438695
Energy at 298.15K	-116.441799
HF Energy	-116.438695
Nuclear repulsion energy	183.622211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3730	3602	79.72
2	A'	1861	1797	300.21
3	A'	1411	1363	34.70
4	A'	1261	1218	49.33
5	A'	1209	1168	337.99
6	A'	1137	1098	301.80
7	A'	786	759	3.89
8	A'	654	632	74.17
9	A'	573	553	7.72
10	A'	413	399	0.05
11	A'	380	367	1.96
12	A'	232	224	1.22
13	A"	1182	1142	308.93
14	A"	765	739	38.85
15	A"	594	574	113.06
16	A"	495	478	2.43
17	A"	239	230	0.02
18	A"	33	32	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.089	0.603	0.000
C2	-0.297	-0.921	0.000
O3	0.823	-1.678	0.000
O4	-1.441	-1.327	0.000
F5	-1.016	1.364	0.000
F6	0.823	0.905	1.097
F7	0.823	0.905	-1.097
H8	0.533	-2.615	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5715	2.3959	2.4626	1.3426	1.3540	1.3540	3.2483
C2	1.5715		1.3523	1.2139	2.3955	2.4064	2.4064	1.8871
O3	2.3959	1.3523		2.2912	3.5553	2.8065	2.8065	0.9808
O4	2.4626	1.2139	2.2912		2.7245	3.3629	3.3629	2.3576
F5	1.3426	2.3955	3.5553	2.7245		2.1902	2.1902	4.2706
F6	1.3540	2.4064	2.8065	3.3629	2.1902		2.1946	3.6985
F7	1.3540	2.4064	2.8065	3.3629	2.1902	2.1946		3.6985
H8	3.2483	1.8871	0.9808	2.3576	4.2706	3.6985	3.6985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.834	C1	C2	O4	123.782
C2	C1	F5	110.334	C2	C1	F6	110.463
C2	C1	F7	110.463	C2	O3	H8	106.886
O3	C2	O4	126.384	F5	C1	F6	108.624
F5	C1	F7	108.624	F6	C1	F7	108.270

All results from a given calculation for CF₃COOH (trifluoroacetic acid)

using model chemistry: B3LYP/CEP-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	0.209
2	C	-0.040
3	O	-0.293
4	O	-0.064
5	F	-0.068
6	F	-0.090
7	F	-0.090
8	H	0.435

	x	y	z	Total
	1.018	-2.077	0.000	2.314
CHELPG
AIM
ESP

	x	y	z
x	4.949	0.047	0.000
y	0.047	4.783	0.000
z	0.000	0.000	3.358

<r²>	137.239
(<r²>)^1/2	11.715

All results from a given calculation for CF3COOH (trifluoroacetic acid)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CF₃COOH (trifluoroacetic acid)