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	hartrees
Energy at 0K	-522.315102
Energy at 298.15K	-522.318144
HF Energy	-521.484644
Nuclear repulsion energy	329.329784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3477	3404
2	A'	1698	1662
3	A'	1397	1367
4	A'	1288	1261
5	A'	1213	1187
6	A'	1064	1041
7	A'	742	726
8	A'	627	614
9	A'	564	552
10	A'	411	402
11	A'	371	363
12	A'	219	214
13	A"	1258	1231
14	A"	742	726
15	A"	608	595
16	A"	481	471
17	A"	228	223
18	A"	34	33

Atom	x (Å)	y (Å)	z (Å)
C1	0.092	0.588	0.000
C2	-0.318	-0.895	0.000
O3	0.843	-1.648	0.000
O4	-1.474	-1.332	0.000
F5	-1.040	1.364	0.000
F6	0.843	0.890	1.115
F7	0.843	0.890	-1.115
H8	0.602	-2.617	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5389	2.3588	2.4784	1.3729	1.3768	1.3768	3.2454
C2	1.5389		1.3834	1.2363	2.3719	2.4027	2.4027	1.9523
O3	2.3588	1.3834		2.3385	3.5523	2.7715	2.7715	0.9982
O4	2.4784	1.2363	2.3385		2.7310	3.3978	3.3978	2.4420
F5	1.3729	2.3719	3.5523	2.7310		2.2388	2.2388	4.3066
F6	1.3768	2.4027	2.7715	3.3978	2.2388		2.2291	3.6870
F7	1.3768	2.4027	2.7715	3.3978	2.2388	2.2291		3.6870
H8	3.2454	1.9523	0.9982	2.4420	4.3066	3.6870	3.6870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.517	C1	C2	O4	126.163
C2	C1	F5	108.954	C2	C1	F6	110.861
C2	C1	F7	110.861	C2	O3	H8	109.045
O3	C2	O4	126.320	F5	C1	F6	109.015
F5	C1	F7	109.015	F6	C1	F7	108.096

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

using model chemistry: MP4=FULL/3-21G

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: MP4=FULL/3-21G

States and conformations

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