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	hartrees
Energy at 0K	-411.817566
Energy at 298.15K	-411.820894
HF Energy	-411.817566
Nuclear repulsion energy	209.668703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4137	3765	134.67
2	A'	1555	1415	267.42
3	A'	1456	1325	572.23
4	A'	1242	1131	166.30
5	A'	999	910	3.90
6	A'	700	637	9.35
7	A'	662	602	18.31
8	A'	484	440	4.33
9	A"	1354	1233	456.59
10	A"	687	625	7.90
11	A"	494	450	12.52
12	A"	253	231	128.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.019	0.000
O2	-1.029	0.854	0.000
F3	1.103	0.714	0.000
F4	0.006	-0.764	1.055
F5	0.006	-0.764	-1.055
H6	-1.841	0.373	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3295	1.2986	1.3139	1.3139	1.8806
O2	1.3295		2.1365	2.1911	2.1911	0.9437
F3	1.2986	2.1365		2.1215	2.1215	2.9637
F4	1.3139	2.1911	2.1215		2.1102	2.4119
F5	1.3139	2.1911	2.1215	2.1102		2.4119
H6	1.8806	0.9437	2.9637	2.4119	2.4119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	110.493	O2	C1	F3	108.763
O2	C1	F4	111.970	O2	C1	F5	111.970
F3	C1	F4	108.596	F3	C1	F5	108.596
F4	C1	F5	106.839

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: HF/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	0.668
2	O	-0.298
3	F	-0.181
4	F	-0.210
5	F	-0.210
6	H	0.232

	x	y	z	Total
	-1.989	-0.379	0.000	2.025
CHELPG
AIM
ESP

	x	y	z
x	2.642	0.022	0.000
y	0.022	2.404	0.000
z	0.000	0.000	2.314

<r²>	79.854
(<r²>)^1/2	8.936

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)