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	hartrees
Energy at 0K	-526.490689
Energy at 298.15K	-526.493751
HF Energy	-526.490689
Nuclear repulsion energy	333.957756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3617	3592	63.41
2	A'	1801	1789	250.38
3	A'	1359	1350	20.30
4	A'	1207	1199	61.30
5	A'	1151	1143	279.00
6	A'	1096	1088	277.75
7	A'	766	761	3.43
8	A'	642	637	65.62
9	A'	562	558	6.80
10	A'	405	402	0.06
11	A'	373	371	1.67
12	A'	228	227	1.30
13	A"	1118	1110	274.38
14	A"	760	755	41.22
15	A"	595	591	77.33
16	A"	487	483	1.61
17	A"	231	229	0.01
18	A"	27	27	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.595	0.000
C2	-0.297	-0.911	0.000
O3	0.820	-1.664	0.000
O4	-1.433	-1.315	0.000
F5	-1.015	1.355	0.000
F6	0.820	0.896	1.096
F7	0.820	0.896	-1.096
H8	0.526	-2.598	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5548	2.3755	2.4415	1.3392	1.3525	1.3525	3.2234
C2	1.5548		1.3477	1.2053	2.3774	2.3910	2.3910	1.8770
O3	2.3755	1.3477		2.2801	3.5337	2.7851	2.7851	0.9793
O4	2.4415	1.2053	2.2801		2.7027	3.3418	3.3418	2.3414
F5	1.3392	2.3774	3.5337	2.7027		2.1869	2.1869	4.2431
F6	1.3525	2.3910	2.7851	3.3418	2.1869		2.1922	3.6739
F7	1.3525	2.3910	2.7851	3.3418	2.1869	2.1922		3.6739
H8	3.2234	1.8770	0.9793	2.3414	4.2431	3.6739	3.6739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.653	C1	C2	O4	123.900
C2	C1	F5	110.245	C2	C1	F6	110.456
C2	C1	F7	110.456	C2	O3	H8	106.461
O3	C2	O4	126.447	F5	C1	F6	108.674
F5	C1	F7	108.674	F6	C1	F7	108.276

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

using model chemistry: PBEPBE/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	0.441
2	C	0.136
3	O	-0.201
4	O	-0.225
5	F	-0.111
6	F	-0.131
7	F	-0.131
8	H	0.222

	x	y	z	Total
	1.048	-1.834	0.000	2.112
CHELPG
AIM
ESP

	x	y	z
x	5.402	-0.025	0.000
y	-0.025	5.424	0.000
z	0.000	0.000	3.782

<r²>	169.245
(<r²>)^1/2	13.009

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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