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	hartrees
Energy at 0K	-526.761355
Energy at 298.15K	-526.764280
HF Energy	-526.761355
Nuclear repulsion energy	327.571328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3518	86.46
2	A'	1746	1678	251.70
3	A'	1375	1322	25.81
4	A'	1179	1133	57.97
5	A'	1114	1071	242.32
6	A'	1062	1021	309.77
7	A'	736	708	11.93
8	A'	615	591	71.76
9	A'	542	521	12.78
10	A'	390	374	0.61
11	A'	370	356	2.70
12	A'	229	220	1.42
13	A"	1083	1041	277.10
14	A"	740	711	48.09
15	A"	585	562	164.22
16	A"	454	437	0.11
17	A"	234	225	0.03
18	A"	37	36	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.082	0.581	0.000
C2	-0.303	-0.919	0.000
O3	0.837	-1.670	0.000
O4	-1.457	-1.337	0.000
F5	-1.049	1.381	0.000
F6	0.837	0.905	1.127
F7	0.837	0.905	-1.127
H8	0.656	-2.638	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5486	2.3741	2.4591	1.3855	1.3949	1.3949	3.2692
C2	1.5486		1.3653	1.2274	2.4175	2.4288	2.4288	1.9680
O3	2.3741	1.3653		2.3184	3.5867	2.8114	2.8114	0.9845
O4	2.4591	1.2274	2.3184		2.7477	3.4002	3.4002	2.4813
F5	1.3855	2.4175	3.5867	2.7477		2.2482	2.2482	4.3649
F6	1.3949	2.4288	2.8114	3.4002	2.2482		2.2547	3.7225
F7	1.3949	2.4288	2.8114	3.4002	2.2482	2.2547		3.7225
H8	3.2692	1.9680	0.9845	2.4813	4.3649	3.7225	3.7225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.967	C1	C2	O4	124.304
C2	C1	F5	110.843	C2	C1	F6	111.099
C2	C1	F7	111.099	C2	O3	H8	112.758
O3	C2	O4	126.730	F5	C1	F6	107.911
F5	C1	F7	107.911	F6	C1	F7	107.835

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

using model chemistry: B3LYP/LANL2DZ

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	0.471
2	C	0.224
3	O	-0.413
4	O	-0.191
5	F	-0.162
6	F	-0.174
7	F	-0.174
8	H	0.419

	x	y	z	Total
	0.906	-2.855	0.000	2.995
CHELPG
AIM
ESP

	x	y	z
x	4.965	-0.038	0.000
y	-0.038	4.326	0.000
z	0.000	0.000	2.990

<r²>	175.241
(<r²>)^1/2	13.238

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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