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	hartrees
Energy at 0K	-524.276050
Energy at 298.15K	-524.279405
HF Energy	-524.276050
Nuclear repulsion energy	333.980613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4026	3623	177.15
2	A'	1951	1756	355.22
3	A'	1530	1377	76.94
4	A'	1321	1189	78.82
5	A'	1276	1149	330.93
6	A'	1186	1067	350.80
7	A'	814	733	14.94
8	A'	679	611	103.37
9	A'	603	542	20.44
10	A'	436	392	1.57
11	A'	407	366	3.73
12	A'	251	226	1.63
13	A"	1257	1131	304.69
14	A"	832	749	55.11
15	A"	595	536	241.66
16	A"	504	453	0.89
17	A"	264	238	0.25
18	A"	53	47	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.079	0.578	0.000
C2	-0.294	-0.908	0.000
O3	0.817	-1.651	0.000
O4	-1.426	-1.309	0.000
F5	-1.026	1.362	0.000
F6	0.817	0.889	1.103
F7	0.817	0.889	-1.103
H8	0.693	-2.600	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5316	2.3477	2.4132	1.3554	1.3632	1.3632	3.2365
C2	1.5316		1.3366	1.2005	2.3849	2.3836	2.3836	1.9591
O3	2.3477	1.3366		2.2683	3.5320	2.7698	2.7698	0.9570
O4	2.4132	1.2005	2.2683		2.7006	3.3285	3.3285	2.4810
F5	1.3554	2.3849	3.5320	2.7006		2.1994	2.1994	4.3190
F6	1.3632	2.3836	2.7698	3.3285	2.1994		2.2063	3.6619
F7	1.3632	2.3836	2.7698	3.3285	2.1994	2.2063		3.6619
H8	3.2365	1.9591	0.9570	2.4810	4.3190	3.6619	3.6619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.684	C1	C2	O4	123.626
C2	C1	F5	111.248	C2	C1	F6	110.717
C2	C1	F7	110.717	C2	O3	H8	116.358
O3	C2	O4	126.690	F5	C1	F6	107.999
F5	C1	F7	107.999	F6	C1	F7	108.037

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

using model chemistry: HF/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	0.771
2	C	0.460
3	O	-0.576
4	O	-0.311
5	F	-0.264
6	F	-0.276
7	F	-0.276
8	H	0.471

	x	y	z	Total
	1.014	-2.925	0.000	3.096
CHELPG
AIM
ESP

	x	y	z
x	4.408	0.074	0.000
y	0.074	3.586	0.000
z	0.000	0.000	2.651

<r²>	170.426
(<r²>)^1/2	13.055

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

using model chemistry: HF/LANL2DZ

States and conformations

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