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	hartrees
Energy at 0K	-525.586003
Energy at 298.15K	-525.589337
HF Energy	-524.406861
Nuclear repulsion energy	337.018827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3660	94.80
2	A'	1951	1867	252.74
3	A'	1495	1430	56.23
4	A'	1342	1284	156.21
5	A'	1280	1224	218.95
6	A'	1194	1143	339.45
7	A'	820	784	3.73
8	A'	685	656	78.69
9	A'	605	579	9.96
10	A'	436	418	0.21
11	A'	402	384	2.10
12	A'	241	230	1.12
13	A"	1280	1225	308.53
14	A"	809	774	33.60
15	A"	603	577	109.03
16	A"	518	496	2.99
17	A"	248	237	0.13
18	A"	35	33	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.592	0.000
C2	-0.294	-0.901	0.000
O3	0.814	-1.653	0.000
O4	-1.425	-1.298	0.000
F5	-1.004	1.347	0.000
F6	0.814	0.884	1.084
F7	0.814	0.884	-1.084
H8	0.518	-2.578	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5415	2.3601	2.4209	1.3270	1.3367	1.3367	3.1992
C2	1.5415		1.3390	1.1982	2.3577	2.3641	2.3641	1.8630
O3	2.3601	1.3390		2.2663	3.5080	2.7592	2.7592	0.9707
O4	2.4209	1.1982	2.2663		2.6787	3.3086	3.3086	2.3261
F5	1.3270	2.3577	3.5080	2.6787		2.1661	2.1661	4.2097
F6	1.3367	2.3641	2.7592	3.3086	2.1661		2.1676	3.6396
F7	1.3367	2.3641	2.7592	3.3086	2.1661	2.1676		3.6396
H8	3.1992	1.8630	0.9707	2.3261	4.2097	3.6396	3.6396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.835	C1	C2	O4	123.691
C2	C1	F5	110.334	C2	C1	F6	110.242
C2	C1	F7	110.242	C2	O3	H8	106.433
O3	C2	O4	126.474	F5	C1	F6	108.815
F5	C1	F7	108.815	F6	C1	F7	108.343

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

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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