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	hartrees
Energy at 0K	-519.233810
Energy at 298.15K	-519.235794
HF Energy	-519.233810
Nuclear repulsion energy	315.024504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3192	30.76
2	A'	1769	1637	49.64
3	A'	1385	1281	5.89
4	A'	1238	1145	85.03
5	A'	1084	1003	67.19
6	A'	1024	947	149.44
7	A'	693	641	4.18
8	A'	548	507	40.97
9	A'	488	451	8.42
10	A'	341	316	0.08
11	A'	297	275	1.68
12	A'	159	148	0.33
13	A"	1207	1117	125.40
14	A"	638	591	39.41
15	A"	584	541	24.89
16	A"	411	380	0.01
17	A"	178	164	0.08
18	A"	18	17	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	0.650	0.000
C2	-0.345	-0.964	0.000
O3	0.871	-1.748	0.000
O4	-1.512	-1.451	0.000
F5	-1.065	1.453	0.000
F6	0.871	0.951	1.154
F7	0.871	0.951	-1.154
H8	0.490	-2.725	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.6740	2.5183	2.6482	1.4164	1.4200	1.4200	3.3969
C2	1.6740		1.4473	1.2644	2.5221	2.5454	2.5454	1.9491
O3	2.5183	1.4473		2.4019	3.7415	2.9357	2.9357	1.0487
O4	2.6482	1.2644	2.4019		2.9380	3.5751	3.5751	2.3732
F5	1.4164	2.5221	3.7415	2.9380		2.3097	2.3097	4.4583
F6	1.4200	2.5454	2.9357	3.5751	2.3097		2.3083	3.8720
F7	1.4200	2.5454	2.9357	3.5751	2.3097	2.3083		3.8720
H8	3.3969	1.9491	1.0487	2.3732	4.4583	3.8720	3.8720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.350	C1	C2	O4	128.102
C2	C1	F5	109.108	C2	C1	F6	110.445
C2	C1	F7	110.445	C2	O3	H8	101.483
O3	C2	O4	124.549	F5	C1	F6	109.035
F5	C1	F7	109.035	F6	C1	F7	108.742

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

using model chemistry: BLYP/STO-3G

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	0.225
2	C	0.143
3	O	-0.179
4	O	-0.183
5	F	-0.065
6	F	-0.066
7	F	-0.066
8	H	0.192

	x	y	z	Total
	0.636	-0.943	0.000	1.137
CHELPG
AIM
ESP

	x	y	z
x	3.333	-0.005	0.000
y	-0.005	3.892	0.000
z	0.000	0.000	1.746

<r²>	185.120
(<r²>)^1/2	13.606

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

using model chemistry: BLYP/STO-3G

States and conformations

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