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	hartrees
Energy at 0K	-526.591974
Energy at 298.15K	-526.595225
HF Energy	-526.142139
Nuclear repulsion energy	336.849700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3755	68.58
2	A'	1867	1867	264.47
3	A'	1441	1441	37.43
4	A'	1284	1284	48.52
5	A'	1233	1233	333.98
6	A'	1157	1157	331.59
7	A'	801	801	4.75
8	A'	672	672	78.39
9	A'	592	592	8.85
10	A'	429	429	0.08
11	A'	394	394	2.14
12	A'	241	241	1.15
13	A"	1202	1202	310.41
14	A"	799	799	52.33
15	A"	624	624	114.28
16	A"	511	511	1.39
17	A"	245	245	0.03
18	A"	29	29	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.590	0.000
C2	-0.294	-0.902	0.000
O3	0.813	-1.650	0.000
O4	-1.423	-1.303	0.000
F5	-1.007	1.345	0.000
F6	0.813	0.887	1.086
F7	0.813	0.887	-1.086
H8	0.545	-2.580	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5399	2.3547	2.4215	1.3289	1.3395	1.3395	3.2030
C2	1.5399		1.3365	1.1977	2.3570	2.3675	2.3675	1.8764
O3	2.3547	1.3365		2.2630	3.5044	2.7592	2.7592	0.9681
O4	2.4215	1.1977	2.2630		2.6805	3.3127	3.3127	2.3461
F5	1.3289	2.3570	3.5044	2.6805		2.1680	2.1680	4.2206
F6	1.3395	2.3675	2.7592	3.3127	2.1680		2.1715	3.6427
F7	1.3395	2.3675	2.7592	3.3127	2.1680	2.1715		3.6427
H8	3.2030	1.8764	0.9681	2.3461	4.2206	3.6427	3.6427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.688	C1	C2	O4	123.905
C2	C1	F5	110.276	C2	C1	F6	110.420
C2	C1	F7	110.420	C2	O3	H8	107.946
O3	C2	O4	126.407	F5	C1	F6	108.681
F5	C1	F7	108.681	F6	C1	F7	108.306

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

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