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	hartrees
Energy at 0K	-526.091729
Energy at 298.15K	-526.094817
HF Energy	-525.815228
Nuclear repulsion energy	329.447187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3626	80.67
2	A'	1743	1743	183.88
3	A'	1424	1424	31.12
4	A'	1245	1245	69.41
5	A'	1195	1195	236.01
6	A'	1093	1093	301.43
7	A'	757	757	7.58
8	A'	633	633	69.85
9	A'	561	561	14.52
10	A'	407	407	0.57
11	A'	387	387	2.48
12	A'	240	240	1.22
13	A"	1178	1178	256.68
14	A"	750	750	37.48
15	A"	607	607	170.13
16	A"	469	469	0.01
17	A"	239	239	0.06
18	A"	37	37	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.084	0.579	0.000
C2	-0.298	-0.898	0.000
O3	0.836	-1.659	0.000
O4	-1.454	-1.320	0.000
F5	-1.048	1.366	0.000
F6	0.836	0.893	1.123
F7	0.836	0.893	-1.123
H8	0.630	-2.619	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5256	2.3604	2.4433	1.3790	1.3878	1.3878	3.2434
C2	1.5256		1.3647	1.2308	2.3857	2.3991	2.3991	1.9541
O3	2.3604	1.3647		2.3146	3.5636	2.7882	2.7882	0.9815
O4	2.4433	1.2308	2.3146		2.7165	3.3767	3.3767	2.4552
F5	1.3790	2.3857	3.5636	2.7165		2.2438	2.2438	4.3235
F6	1.3878	2.3991	2.7882	3.3767	2.2438		2.2468	3.6926
F7	1.3878	2.3991	2.7882	3.3767	2.2438	2.2468		3.6926
H8	3.2434	1.9541	0.9815	2.4552	4.3235	3.6926	3.6926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.380	C1	C2	O4	124.509
C2	C1	F5	110.342	C2	C1	F6	110.782
C2	C1	F7	110.782	C2	O3	H8	111.749
O3	C2	O4	126.112	F5	C1	F6	108.381
F5	C1	F7	108.381	F6	C1	F7	108.087

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G

States and conformations

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