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	hartrees
Energy at 0K	-526.622762
Energy at 298.15K	-526.625930
HF Energy	-526.622762
Nuclear repulsion energy	335.922587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3631	101.50
2	A'	1886	1811	308.02
3	A'	1429	1372	44.30
4	A'	1266	1216	129.62
5	A'	1209	1161	253.07
6	A'	1158	1112	298.08
7	A'	797	765	5.23
8	A'	663	636	77.48
9	A'	581	558	8.55
10	A'	419	402	0.04
11	A'	386	371	1.94
12	A'	235	226	1.48
13	A"	1190	1143	313.89
14	A"	786	755	42.90
15	A"	602	578	105.59
16	A"	500	480	1.62
17	A"	240	230	0.03
18	A"	25	24	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.593	0.000
C2	-0.291	-0.909	0.000
O3	0.814	-1.657	0.000
O4	-1.423	-1.308	0.000
F5	-1.010	1.347	0.000
F6	0.814	0.893	1.089
F7	0.814	0.893	-1.089
H8	0.544	-2.590	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5482	2.3643	2.4276	1.3312	1.3435	1.3435	3.2152
C2	1.5482		1.3339	1.2011	2.3678	2.3773	2.3773	1.8766
O3	2.3643	1.3339		2.2641	3.5144	2.7725	2.7725	0.9712
O4	2.4276	1.2011	2.2641		2.6871	3.3220	3.3220	2.3477
F5	1.3312	2.3678	3.5144	2.6871		2.1727	2.1727	4.2324
F6	1.3435	2.3773	2.7725	3.3220	2.1727		2.1780	3.6589
F7	1.3435	2.3773	2.7725	3.3220	2.1727	2.1780		3.6589
H8	3.2152	1.8766	0.9712	2.3477	4.2324	3.6589	3.6589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	110.016	C1	C2	O4	123.521
C2	C1	F5	110.413	C2	C1	F6	110.396
C2	C1	F7	110.396	C2	O3	H8	107.967
O3	C2	O4	126.463	F5	C1	F6	108.638
F5	C1	F7	108.638	F6	C1	F7	108.299

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

using model chemistry: B3PW91/6-31+G**

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	0.884
2	C	0.367
3	O	-0.422
4	O	-0.396
5	F	-0.284
6	F	-0.269
7	F	-0.269
8	H	0.389

	x	y	z	Total
	1.082	-2.048	0.000	2.317
CHELPG
AIM
ESP

	x	y	z
x	5.642	0.031	0.000
y	0.031	5.289	0.000
z	0.000	0.000	3.926

<r²>	167.975
(<r²>)^1/2	12.961

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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