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	hartrees
Energy at 0K	-526.823750
Energy at 298.15K	-526.826940
HF Energy	-526.823750
Nuclear repulsion energy	335.634068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3587	82.20
2	A'	1878	1822	266.64
3	A'	1426	1383	32.56
4	A'	1271	1233	88.55
5	A'	1218	1181	281.67
6	A'	1151	1117	310.03
7	A'	791	768	4.91
8	A'	663	644	73.42
9	A'	582	564	7.72
10	A'	421	408	0.07
11	A'	386	375	1.74
12	A'	232	225	1.36
13	A"	1196	1160	298.56
14	A"	788	764	42.79
15	A"	610	591	90.88
16	A"	502	487	1.07
17	A"	238	231	0.06
18	A"	27	26	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.592	0.000
C2	-0.293	-0.906	0.000
O3	0.816	-1.658	0.000
O4	-1.424	-1.308	0.000
F5	-1.012	1.348	0.000
F6	0.816	0.893	1.089
F7	0.816	0.893	-1.089
H8	0.525	-2.590	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5449	2.3654	2.4273	1.3338	1.3452	1.3452	3.2119
C2	1.5449		1.3400	1.2008	2.3658	2.3775	2.3775	1.8723
O3	2.3654	1.3400		2.2674	3.5186	2.7742	2.7742	0.9760
O4	2.4273	1.2008	2.2674		2.6878	3.3243	3.3243	2.3331
F5	1.3338	2.3658	3.5186	2.6878		2.1763	2.1763	4.2274
F6	1.3452	2.3775	2.7742	3.3243	2.1763		2.1783	3.6610
F7	1.3452	2.3775	2.7742	3.3243	2.1763	2.1783		3.6610
H8	3.2119	1.8723	0.9760	2.3331	4.2274	3.6610	3.6610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.952	C1	C2	O4	123.785
C2	C1	F5	110.321	C2	C1	F6	110.507
C2	C1	F7	110.507	C2	O3	H8	106.830
O3	C2	O4	126.263	F5	C1	F6	108.657
F5	C1	F7	108.657	F6	C1	F7	108.126

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	0.509
2	C	0.106
3	O	-0.144
4	O	-0.192
5	F	-0.138
6	F	-0.155
7	F	-0.155
8	H	0.170

	x	y	z	Total
	0.991	-1.906	0.000	2.148
CHELPG
AIM
ESP

	x	y	z
x	4.465	-0.041	0.000
y	-0.041	4.367	0.000
z	0.000	0.000	2.904

<r²>	167.497
(<r²>)^1/2	12.942

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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