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	hartrees
Energy at 0K	-523.372728
Energy at 298.15K	-523.375824
HF Energy	-523.104814
Nuclear repulsion energy	332.134156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3505	49.63
2	A'	1779	1779	155.36
3	A'	1416	1416	21.59
4	A'	1298	1298	134.63
5	A'	1226	1226	170.13
6	A'	1092	1092	278.61
7	A'	764	764	2.39
8	A'	639	639	67.07
9	A'	572	572	19.00
10	A'	415	415	0.20
11	A'	380	380	2.29
12	A'	224	224	1.26
13	A"	1258	1258	236.76
14	A"	767	767	27.06
15	A"	616	616	156.33
16	A"	485	485	0.17
17	A"	230	230	0.04
18	A"	33	33	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.583	0.000
C2	-0.310	-0.887	0.000
O3	0.834	-1.635	0.000
O4	-1.454	-1.319	0.000
F5	-1.037	1.351	0.000
F6	0.834	0.883	1.107
F7	0.834	0.883	-1.107
H8	0.602	-2.603	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5235	2.3401	2.4484	1.3629	1.3682	1.3682	3.2273
C2	1.5235		1.3673	1.2221	2.3538	2.3813	2.3813	1.9433
O3	2.3401	1.3673		2.3100	3.5244	2.7507	2.7507	0.9956
O4	2.4484	1.2221	2.3100		2.7024	3.3629	3.3629	2.4242
F5	1.3629	2.3538	3.5244	2.7024		2.2243	2.2243	4.2809
F6	1.3682	2.3813	2.7507	3.3629	2.2243		2.2139	3.6652
F7	1.3682	2.3813	2.7507	3.3629	2.2243	2.2139		3.6652
H8	3.2273	1.9433	0.9956	2.4242	4.2809	3.6652	3.6652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.975	C1	C2	O4	125.836
C2	C1	F5	109.148	C2	C1	F6	110.758
C2	C1	F7	110.758	C2	O3	H8	109.654
O3	C2	O4	126.190	F5	C1	F6	109.065
F5	C1	F7	109.065	F6	C1	F7	108.008

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/3-21G*

States and conformations

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