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	hartrees
Energy at 0K	-527.004761
Energy at 298.15K	-527.007982
HF Energy	-527.004761
Nuclear repulsion energy	336.340130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3611	88.74
2	A'	1863	1800	281.98
3	A'	1409	1362	28.95
4	A'	1255	1213	68.04
5	A'	1202	1162	295.06
6	A'	1139	1101	307.06
7	A'	795	768	3.31
8	A'	668	646	72.07
9	A'	585	566	7.37
10	A'	422	408	0.03
11	A'	386	373	1.85
12	A'	238	230	1.36
13	A"	1171	1132	283.16
14	A"	791	765	43.39
15	A"	600	580	91.18
16	A"	505	488	2.26
17	A"	243	235	0.05
18	A"	32	31	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.086	0.594	0.000
C2	-0.294	-0.908	0.000
O3	0.813	-1.658	0.000
O4	-1.420	-1.306	0.000
F5	-1.008	1.348	0.000
F6	0.813	0.892	1.087
F7	0.813	0.892	-1.087
H8	0.542	-2.588	0.000

	C1	C2	O3	O4	F5	F6	F7	H8
C1		1.5491	2.3655	2.4242	1.3288	1.3412	1.3412	3.2144
C2	1.5491		1.3367	1.1940	2.3664	2.3765	2.3765	1.8766
O3	2.3655	1.3367		2.2600	3.5140	2.7715	2.7715	0.9696
O4	2.4242	1.1940	2.2600		2.6861	3.3165	3.3165	2.3432
F5	1.3288	2.3664	3.5140	2.6861		2.1689	2.1689	4.2304
F6	1.3412	2.3765	2.7715	3.3165	2.1689		2.1738	3.6562
F7	1.3412	2.3765	2.7715	3.3165	2.1689	2.1738		3.6562
H8	3.2144	1.8766	0.9696	2.3432	4.2304	3.6562	3.6562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	109.892	C1	C2	O4	123.683
C2	C1	F5	110.395	C2	C1	F6	110.409
C2	C1	F7	110.409	C2	O3	H8	107.853
O3	C2	O4	126.425	F5	C1	F6	108.650
F5	C1	F7	108.650	F6	C1	F7	108.267

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.526
2	C	0.189
3	O	-0.232
4	O	-0.250
5	F	-0.140
6	F	-0.161
7	F	-0.161
8	H	0.229

	x	y	z	Total
	1.074	-1.906	0.000	2.188
CHELPG
AIM
ESP

	x	y	z
x	5.154	-0.006	0.000
y	-0.006	5.076	0.000
z	0.000	0.000	3.625

<r²>	167.453
(<r²>)^1/2	12.940

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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