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	hartrees
Energy at 0K	-526.726071
Energy at 298.15K	-526.729342
HF Energy	-526.207711
Nuclear repulsion energy	337.263729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3594	97.50
2	A'	1856	1774	257.11
3	A'	1433	1370	37.89
4	A'	1275	1218	95.83
5	A'	1223	1169	260.34
6	A'	1147	1096	305.20
7	A'	804	768	2.67
8	A'	671	642	71.09
9	A'	593	567	8.26
10	A'	428	409	0.04
11	A'	392	375	2.07
12	A'	240	229	1.28
13	A"	1197	1144	284.61
14	A"	797	762	39.05
15	A"	607	580	94.20
16	A"	511	489	2.09
17	A"	247	236	0.07
18	A"	34	33	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.591	0.000
C2	-0.294	-0.902	0.000
O3	0.812	-1.650	0.000
O4	-1.422	-1.301	0.000
F5	-1.003	1.346	0.000
F6	0.812	0.886	1.084
F7	0.812	0.886	-1.084
H8	0.533	-2.578	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5404	2.3558	2.4195	1.3252	1.3370	1.3370	3.1998
C2	1.5404		1.3358	1.1963	2.3562	2.3648	2.3648	1.8690
O3	2.3558	1.3358		2.2613	3.5027	2.7578	2.7578	0.9681
O4	2.4195	1.1963	2.2613		2.6791	3.3083	3.3083	2.3352
F5	1.3252	2.3562	3.5027	2.6791		2.1633	2.1633	4.2130
F6	1.3370	2.3648	2.7578	3.3083	2.1633		2.1677	3.6394
F7	1.3370	2.3648	2.7578	3.3083	2.1633	2.1677		3.6394
H8	3.1998	1.8690	0.9681	2.3352	4.2130	3.6394	3.6394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.779	C1	C2	O4	123.795
C2	C1	F5	110.394	C2	C1	F6	110.342
C2	C1	F7	110.342	C2	O3	H8	107.353
O3	C2	O4	126.426	F5	C1	F6	108.698
F5	C1	F7	108.698	F6	C1	F7	108.311

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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