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	hartrees
Energy at 0K	-407.470682
Energy at 298.15K	-407.473051
HF Energy	-407.470682
Nuclear repulsion energy	195.252017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3320	19.84
2	A'	1539	1362	65.87
3	A'	1253	1109	144.27
4	A'	1196	1059	165.66
5	A'	859	761	1.57
6	A'	538	476	7.14
7	A'	510	452	11.58
8	A'	364	322	2.44
9	A"	1293	1144	182.62
10	A"	528	467	8.93
11	A"	372	330	11.97
12	A"	181	160	60.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.013	0.000
O2	-1.443	0.107	0.000
F3	0.489	1.319	0.000
F4	0.489	-0.663	1.132
F5	0.489	-0.663	-1.132
H6	-1.718	-0.879	0.000

	C1	O2	F3	F4	F5	H6
C1		1.4573	1.3899	1.4024	1.4024	1.9457
O2	1.4573		2.2804	2.3679	2.3679	1.0240
F3	1.3899	2.2804		2.2819	2.2819	3.1144
F4	1.4024	2.3679	2.2819		2.2641	2.4895
F5	1.4024	2.3679	2.2819	2.2641		2.4895
H6	1.9457	1.0240	3.1144	2.4895	2.4895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	101.863	O2	C1	F3	106.409
O2	C1	F4	111.777	O2	C1	F5	111.777
F3	C1	F4	109.607	F3	C1	F5	109.607
F4	C1	F5	107.653

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B3PW91/STO-3G

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	0.345
2	O	-0.248
3	F	-0.086
4	F	-0.100
5	F	-0.100
6	H	0.191

	x	y	z	Total
	-0.367	-1.216	0.000	1.270
CHELPG
AIM
ESP

	x	y	z
x	1.635	0.266	0.000
y	0.266	1.688	0.000
z	0.000	0.000	1.189

<r²>	87.641
(<r²>)^1/2	9.362

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)