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	hartrees
Energy at 0K	-526.312090
Energy at 298.15K	-526.315336
HF Energy	-526.312090
Nuclear repulsion energy	337.551036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3615	95.67
2	A'	1921	1847	280.93
3	A'	1463	1407	43.00
4	A'	1304	1254	163.83
5	A'	1241	1194	218.19
6	A'	1180	1135	306.79
7	A'	811	780	4.66
8	A'	673	647	78.30
9	A'	593	570	9.08
10	A'	428	411	0.08
11	A'	393	378	1.96
12	A'	232	223	1.36
13	A"	1236	1188	308.64
14	A"	803	772	41.29
15	A"	617	593	95.44
16	A"	510	490	1.20
17	A"	238	229	0.05
18	A"	26	25	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.590	0.000
C2	-0.289	-0.901	0.000
O3	0.812	-1.649	0.000
O4	-1.418	-1.300	0.000
F5	-1.007	1.339	0.000
F6	0.812	0.888	1.082
F7	0.812	0.888	-1.082
H8	0.517	-2.576	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5374	2.3536	2.4159	1.3252	1.3364	1.3364	3.1952
C2	1.5374		1.3312	1.1974	2.3516	2.3629	2.3629	1.8591
O3	2.3536	1.3312		2.2569	3.4977	2.7585	2.7585	0.9728
O4	2.4159	1.1974	2.2569		2.6705	3.3062	3.3062	2.3176
F5	1.3252	2.3516	3.4977	2.6705		2.1636	2.1636	4.2008
F6	1.3364	2.3629	2.7585	3.3062	2.1636		2.1647	3.6414
F7	1.3364	2.3629	2.7585	3.3062	2.1636	2.1647		3.6414
H8	3.1952	1.8591	0.9728	2.3176	4.2008	3.6414	3.6414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.057	C1	C2	O4	123.630
C2	C1	F5	110.246	C2	C1	F6	110.421
C2	C1	F7	110.421	C2	O3	H8	106.552
O3	C2	O4	126.312	F5	C1	F6	108.759
F5	C1	F7	108.759	F6	C1	F7	108.177

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

using model chemistry: PBE1PBE/cc-pVDZ

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	0.532
2	C	0.124
3	O	-0.157
4	O	-0.211
5	F	-0.144
6	F	-0.160
7	F	-0.160
8	H	0.176

	x	y	z	Total
	1.025	-1.893	0.000	2.152
CHELPG
AIM
ESP

	x	y	z
x	4.410	-0.028	0.000
y	-0.028	4.257	0.000
z	0.000	0.000	2.881

<r²>	165.800
(<r²>)^1/2	12.876

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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