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	hartrees
Energy at 0K	-525.519271
Energy at 298.15K	-525.522530
HF Energy	-524.374513
Nuclear repulsion energy	336.103931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3815	3565	96.73
2	A'	1877	1754	204.19
3	A'	1481	1384	48.24
4	A'	1316	1230	153.16
5	A'	1255	1173	191.33
6	A'	1168	1091	313.08
7	A'	809	756	3.97
8	A'	666	622	73.28
9	A'	593	554	10.07
10	A'	427	399	0.11
11	A'	397	371	2.40
12	A'	241	226	1.14
13	A"	1255	1172	282.48
14	A"	791	739	38.15
15	A"	624	584	113.97
16	A"	505	472	0.58
17	A"	244	228	0.08
18	A"	34	32	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.588	0.000
C2	-0.296	-0.894	0.000
O3	0.819	-1.643	0.000
O4	-1.437	-1.299	0.000
F5	-1.007	1.352	0.000
F6	0.819	0.876	1.091
F7	0.819	0.876	-1.091
H8	0.532	-2.570	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5307	2.3470	2.4256	1.3351	1.3447	1.3447	3.1891
C2	1.5307		1.3429	1.2105	2.3558	2.3597	2.3597	1.8695
O3	2.3470	1.3429		2.2818	3.5071	2.7450	2.7450	0.9712
O4	2.4256	1.2105	2.2818		2.6852	3.3182	3.3182	2.3436
F5	1.3351	2.3558	3.5071	2.6852		2.1796	2.1796	4.2132
F6	1.3447	2.3597	2.7450	3.3182	2.1796		2.1820	3.6266
F7	1.3447	2.3597	2.7450	3.3182	2.1796	2.1820		3.6266
H8	3.1891	1.8695	0.9712	2.3436	4.2132	3.6266	3.6266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.350	C1	C2	O4	124.052
C2	C1	F5	110.390	C2	C1	F6	110.128
C2	C1	F7	110.128	C2	O3	H8	106.677
O3	C2	O4	126.599	F5	C1	F6	108.851
F5	C1	F7	108.851	F6	C1	F7	108.447

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CF3COOH (trifluoroacetic acid)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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