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	hartrees
Energy at 0K	-523.826889
Energy at 298.15K	-523.829760
HF Energy	-523.826889
Nuclear repulsion energy	328.258606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3278	13.31
2	A'	1722	1710	147.90
3	A'	1341	1332	6.28
4	A'	1203	1195	123.08
5	A'	1145	1137	153.95
6	A'	1027	1020	249.46
7	A'	719	714	2.41
8	A'	607	603	55.24
9	A'	539	535	13.90
10	A'	390	387	0.11
11	A'	362	359	1.66
12	A'	217	216	1.20
13	A"	1161	1153	221.90
14	A"	732	727	31.44
15	A"	605	601	116.87
16	A"	459	456	0.33
17	A"	216	214	0.00
18	A"	26	25	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	0.591	0.000
C2	-0.317	-0.897	0.000
O3	0.845	-1.653	0.000
O4	-1.466	-1.336	0.000
F5	-1.052	1.365	0.000
F6	0.845	0.895	1.121
F7	0.845	0.895	-1.121
H8	0.580	-2.630	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5431	2.3677	2.4772	1.3794	1.3855	1.3855	3.2582
C2	1.5431		1.3869	1.2296	2.3780	2.4125	2.4125	1.9516
O3	2.3677	1.3869		2.3328	3.5645	2.7838	2.7838	1.0123
O4	2.4772	1.2296	2.3328		2.7325	3.4024	3.4024	2.4208
F5	1.3794	2.3780	3.5645	2.7325		2.2531	2.2531	4.3152
F6	1.3855	2.4125	2.7838	3.4024	2.2531		2.2427	3.7085
F7	1.3855	2.4125	2.7838	3.4024	2.2531	2.2427		3.7085
H8	3.2582	1.9516	1.0123	2.4208	4.3152	3.7085	3.7085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.708	C1	C2	O4	126.248
C2	C1	F5	108.789	C2	C1	F6	110.820
C2	C1	F7	110.820	C2	O3	H8	107.848
O3	C2	O4	126.044	F5	C1	F6	109.155
F5	C1	F7	109.155	F6	C1	F7	108.070

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.710
2	C	0.487
3	O	-0.479
4	O	-0.398
5	F	-0.228
6	F	-0.227
7	F	-0.227
8	H	0.362

	x	y	z	Total
	0.784	-1.984	0.000	2.133
CHELPG
AIM
ESP

	x	y	z
x	4.263	-0.112	0.000
y	-0.112	4.150	0.000
z	0.000	0.000	2.409

<r²>	172.826
(<r²>)^1/2	13.146

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

using model chemistry: BLYP/3-21G*

States and conformations

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