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	hartrees
Energy at 0K	-526.589389
Energy at 298.15K	-526.592558
HF Energy	-526.589389
Nuclear repulsion energy	336.514082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3555	78.03
2	A'	1905	1822	261.69
3	A'	1449	1386	31.62
4	A'	1302	1246	131.46
5	A'	1240	1186	222.26
6	A'	1171	1120	304.93
7	A'	805	770	4.13
8	A'	666	637	77.24
9	A'	587	561	8.94
10	A'	423	404	0.02
11	A'	389	372	2.08
12	A'	234	224	1.31
13	A"	1236	1183	279.25
14	A"	791	757	46.49
15	A"	622	595	104.38
16	A"	502	480	0.90
17	A"	235	225	0.02
18	A"	22	21	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.594	0.000
C2	-0.291	-0.901	0.000
O3	0.814	-1.653	0.000
O4	-1.422	-1.305	0.000
F5	-1.010	1.344	0.000
F6	0.814	0.888	1.087
F7	0.814	0.888	-1.087
H8	0.524	-2.584	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5423	2.3615	2.4262	1.3293	1.3400	1.3400	3.2076
C2	1.5423		1.3368	1.2011	2.3571	2.3672	2.3672	1.8699
O3	2.3615	1.3368		2.2632	3.5082	2.7637	2.7637	0.9748
O4	2.4262	1.2011	2.2632		2.6808	3.3153	3.3153	2.3290
F5	1.3293	2.3571	3.5082	2.6808		2.1716	2.1716	4.2166
F6	1.3400	2.3672	2.7637	3.3153	2.1716		2.1743	3.6494
F7	1.3400	2.3672	2.7637	3.3153	2.1716	2.1743		3.6494
H8	3.2076	1.8699	0.9748	2.3290	4.2166	3.6494	3.6494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.008	C1	C2	O4	123.881
C2	C1	F5	110.113	C2	C1	F6	110.230
C2	C1	F7	110.230	C2	O3	H8	106.946
O3	C2	O4	126.111	F5	C1	F6	108.888
F5	C1	F7	108.888	F6	C1	F7	108.449

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

using model chemistry: B3PW91/6-31G*

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	0.805
2	C	0.477
3	O	-0.554
4	O	-0.425
5	F	-0.242
6	F	-0.251
7	F	-0.251
8	H	0.441

	x	y	z	Total
	1.044	-1.802	0.000	2.082
CHELPG
AIM
ESP

	x	y	z
x	4.589	-0.009	0.000
y	-0.009	4.433	0.000
z	0.000	0.000	2.989

<r²>	166.460
(<r²>)^1/2	12.902

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

using model chemistry: B3PW91/6-31G*

States and conformations

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