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	hartrees
Energy at 0K	-525.779487
Energy at 298.15K	-525.782804
HF Energy	-524.509344
Nuclear repulsion energy	337.440372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3636	66.06
2	A'	1906	1825	258.29
3	A'	1476	1413	48.98
4	A'	1325	1269	84.40
5	A'	1276	1221	290.88
6	A'	1181	1131	339.62
7	A'	817	782	3.89
8	A'	682	653	81.67
9	A'	603	577	10.12
10	A'	436	417	0.10
11	A'	401	384	2.42
12	A'	244	234	1.02
13	A"	1258	1205	306.62
14	A"	808	773	43.99
15	A"	612	586	126.63
16	A"	518	496	3.41
17	A"	252	241	0.04
18	A"	33	31	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.592	0.000
C2	-0.295	-0.900	0.000
O3	0.812	-1.649	0.000
O4	-1.423	-1.300	0.000
F5	-1.002	1.347	0.000
F6	0.812	0.883	1.083
F7	0.812	0.883	-1.083
H8	0.542	-2.576	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5408	2.3551	2.4215	1.3251	1.3346	1.3346	3.2011
C2	1.5408		1.3362	1.1968	2.3553	2.3618	2.3618	1.8739
O3	2.3551	1.3362		2.2619	3.5016	2.7539	2.7539	0.9658
O4	2.4215	1.1968	2.2619		2.6799	3.3065	3.3065	2.3438
F5	1.3251	2.3553	3.5016	2.6799		2.1622	2.1622	4.2160
F6	1.3346	2.3618	2.7539	3.3065	2.1622		2.1658	3.6351
F7	1.3346	2.3618	2.7539	3.3065	2.1622	2.1658		3.6351
H8	3.2011	1.8739	0.9658	2.3438	4.2160	3.6351	3.6351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.685	C1	C2	O4	123.905
C2	C1	F5	110.309	C2	C1	F6	110.240
C2	C1	F7	110.240	C2	O3	H8	107.895
O3	C2	O4	126.410	F5	C1	F6	108.769
F5	C1	F7	108.769	F6	C1	F7	108.465

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

using model chemistry: QCISD/6-311G*

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

using model chemistry: QCISD/6-311G*

States and conformations

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