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	hartrees
Energy at 0K	-93.223229
Energy at 298.15K	-93.226283
HF Energy	-93.223229
Nuclear repulsion energy	115.280327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4059	3658	158.82
2	A'	1505	1357	208.10
3	A'	1345	1212	551.21
4	A'	1155	1041	221.98
5	A'	900	811	4.85
6	A'	625	563	17.69
7	A'	595	537	36.01
8	A'	437	394	6.18
9	A"	1253	1129	488.63
10	A"	616	555	23.79
11	A"	441	397	25.02
12	A"	245	221	233.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.028	0.000
O2	-1.051	0.888	0.000
F3	1.151	0.733	0.000
F4	-0.001	-0.798	1.099
F5	-0.001	-0.798	-1.099
H6	-1.924	0.489	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3573	1.3512	1.3745	1.3745	1.9768
O2	1.3573		2.2081	2.2699	2.2699	0.9594
F3	1.3512	2.2081		2.2091	2.2091	3.0846
F4	1.3745	2.2699	2.2091		2.1974	2.5608
F5	1.3745	2.2699	2.2091	2.1974		2.5608
H6	1.9768	0.9594	3.0846	2.5608	2.5608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	116.077	O2	C1	F3	109.218
O2	C1	F4	112.379	O2	C1	F5	112.379
F3	C1	F4	108.277	F3	C1	F5	108.277
F4	C1	F5	106.136

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: HF/CEP-31G

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	0.493
2	O	-0.394
3	F	-0.162
4	F	-0.196
5	F	-0.196
6	H	0.456

	x	y	z	Total
	-2.805	-0.368	0.000	2.829
CHELPG
AIM
ESP

	x	y	z
x	2.291	0.063	0.000
y	0.063	1.988	0.000
z	0.000	0.000	1.874

<r²>	71.230
(<r²>)^1/2	8.440

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)