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	hartrees
Energy at 0K	-526.708794
Energy at 298.15K	-526.711988
HF Energy	-526.708794
Nuclear repulsion energy	337.533628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3596	92.95
2	A'	1913	1839	278.16
3	A'	1453	1396	41.97
4	A'	1294	1244	167.34
5	A'	1232	1184	214.11
6	A'	1171	1126	305.34
7	A'	806	775	4.38
8	A'	667	641	78.17
9	A'	588	566	9.51
10	A'	424	408	0.10
11	A'	388	373	2.01
12	A'	225	217	1.32
13	A"	1227	1179	308.44
14	A"	795	765	40.57
15	A"	613	589	94.41
16	A"	505	485	1.11
17	A"	232	223	0.05
18	A"	22	21	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.589	0.000
C2	-0.290	-0.901	0.000
O3	0.812	-1.649	0.000
O4	-1.419	-1.299	0.000
F5	-1.008	1.337	0.000
F6	0.812	0.888	1.083
F7	0.812	0.888	-1.083
H8	0.519	-2.576	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5366	2.3523	2.4145	1.3258	1.3369	1.3369	3.1947
C2	1.5366		1.3318	1.1970	2.3498	2.3635	2.3635	1.8606
O3	2.3523	1.3318		2.2581	3.4964	2.7581	2.7581	0.9728
O4	2.4145	1.1970	2.2581		2.6671	3.3061	3.3061	2.3211
F5	1.3258	2.3498	3.4964	2.6671		2.1648	2.1648	4.2004
F6	1.3369	2.3635	2.7581	3.3061	2.1648		2.1650	3.6414
F7	1.3369	2.3635	2.7581	3.3061	2.1648	2.1650		3.6414
H8	3.1947	1.8606	0.9728	2.3211	4.2004	3.6414	3.6414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.983	C1	C2	O4	123.606
C2	C1	F5	110.137	C2	C1	F6	110.480
C2	C1	F7	110.480	C2	O3	H8	106.641
O3	C2	O4	126.411	F5	C1	F6	108.777
F5	C1	F7	108.777	F6	C1	F7	108.133

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

using model chemistry: B1B95/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	0.509
2	C	0.117
3	O	-0.151
4	O	-0.202
5	F	-0.139
6	F	-0.156
7	F	-0.156
8	H	0.176

	x	y	z	Total
	1.006	-1.918	0.000	2.166
CHELPG
AIM
ESP

	x	y	z
x	4.425	-0.029	0.000
y	-0.029	4.288	0.000
z	0.000	0.000	2.885

<r²>	165.709
(<r²>)^1/2	12.873

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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