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	hartrees
Energy at 0K	-526.821927
Energy at 298.15K	-526.825140
HF Energy	-526.821927
Nuclear repulsion energy	338.018424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3640	92.40
2	A'	1908	1832	293.37
3	A'	1440	1382	43.82
4	A'	1280	1229	134.45
5	A'	1226	1177	250.56
6	A'	1164	1118	323.48
7	A'	807	775	4.71
8	A'	672	645	81.29
9	A'	590	567	9.43
10	A'	427	410	0.11
11	A'	389	374	2.03
12	A'	231	221	1.28
13	A"	1209	1161	313.84
14	A"	797	765	44.24
15	A"	604	580	103.30
16	A"	507	487	2.43
17	A"	235	226	0.04
18	A"	25	24	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.590	0.000
C2	-0.291	-0.902	0.000
O3	0.810	-1.646	0.000
O4	-1.415	-1.297	0.000
F5	-1.006	1.337	0.000
F6	0.810	0.887	1.082
F7	0.810	0.887	-1.082
H8	0.535	-2.573	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5388	2.3501	2.4114	1.3235	1.3349	1.3349	3.1943
C2	1.5388		1.3293	1.1914	2.3501	2.3631	2.3631	1.8640
O3	2.3501	1.3293		2.2527	3.4924	2.7546	2.7546	0.9667
O4	2.4114	1.1914	2.2527		2.6652	3.3004	3.3004	2.3306
F5	1.3235	2.3501	3.4924	2.6652		2.1612	2.1612	4.2023
F6	1.3349	2.3631	2.7546	3.3004	2.1612		2.1631	3.6356
F7	1.3349	2.3631	2.7546	3.3004	2.1612	2.1631		3.6356
H8	3.1943	1.8640	0.9667	2.3306	4.2023	3.6356	3.6356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.835	C1	C2	O4	123.570
C2	C1	F5	110.148	C2	C1	F6	110.432
C2	C1	F7	110.432	C2	O3	H8	107.503
O3	C2	O4	126.595	F5	C1	F6	108.770
F5	C1	F7	108.770	F6	C1	F7	108.233

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

using model chemistry: B1B95/6-311G**

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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Number	Element	Mulliken
1	C	0.624
2	C	0.247
3	O	-0.300
4	O	-0.293
5	F	-0.175
6	F	-0.190
7	F	-0.190
8	H	0.277

	x	y	z	Total
	0.999	-1.992	0.000	2.229
CHELPG
AIM
ESP

	x	y	z
x	4.600	-0.019	0.000
y	-0.019	4.385	0.000
z	0.000	0.000	3.039

<r²>	165.657
(<r²>)^1/2	12.871

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

using model chemistry: B1B95/6-311G**

States and conformations

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