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	hartrees
Energy at 0K	-411.577237
Energy at 298.15K	-411.580199
HF Energy	-411.577237
Nuclear repulsion energy	207.054547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3681	83.82
2	A'	1410	1388	183.61
3	A'	1298	1277	446.04
4	A'	1094	1077	147.82
5	A'	918	903	3.66
6	A'	630	620	4.11
7	A'	593	583	17.29
8	A'	433	427	4.10
9	A"	1209	1190	327.61
10	A"	614	605	3.41
11	A"	443	436	13.91
12	A"	182	179	105.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.021	0.000
O2	-1.032	0.870	0.000
F3	1.112	0.728	0.000
F4	0.004	-0.777	1.069
F5	0.004	-0.777	-1.069
H6	-1.856	0.350	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3398	1.3139	1.3336	1.3336	1.8890
O2	1.3398		2.1486	2.2197	2.2197	0.9735
F3	1.3139	2.1486		2.1522	2.1522	2.9913
F4	1.3336	2.2197	2.1522		2.1382	2.4234
F5	1.3336	2.2197	2.1522	2.1382		2.4234
H6	1.8890	0.9735	2.9913	2.4234	2.4234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.452	O2	C1	F3	108.126
O2	C1	F4	112.260	O2	C1	F5	112.260
F3	C1	F4	108.762	F3	C1	F5	108.762
F4	C1	F5	106.576

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: LSDA/6-31G(2df,p)

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	0.118
2	O	-0.377
3	F	-0.013
4	F	-0.036
5	F	-0.036
6	H	0.344

	x	y	z	Total
	-1.814	-0.395	0.000	1.856
CHELPG
AIM
ESP

	x	y	z
x	3.118	-0.001	0.000
y	-0.001	2.735	0.000
z	0.000	0.000	2.602

<r²>	81.004
(<r²>)^1/2	9.000

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)