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	hartrees
Energy at 0K	-413.439473
Energy at 298.15K	-413.442542
HF Energy	-413.439473
Nuclear repulsion energy	205.677932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3710	96.06
2	A'	1418	1365	189.33
3	A'	1306	1258	568.87
4	A'	1114	1073	202.71
5	A'	904	870	7.78
6	A'	633	610	5.11
7	A'	601	579	16.81
8	A'	441	425	4.25
9	A"	1185	1142	437.70
10	A"	619	596	3.59
11	A"	453	436	17.70
12	A"	233	225	117.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.024	0.000
O2	-1.037	0.875	0.000
F3	1.123	0.729	0.000
F4	0.002	-0.782	1.078
F5	0.002	-0.782	-1.078
H6	-1.853	0.363	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3423	1.3247	1.3460	1.3460	1.8855
O2	1.3423		2.1649	2.2325	2.2325	0.9634
F3	1.3247	2.1649		2.1686	2.1686	2.9988
F4	1.3460	2.2325	2.1686		2.1563	2.4316
F5	1.3460	2.2325	2.1686	2.1563		2.4316
H6	1.8855	0.9634	2.9988	2.4316	2.4316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.611	O2	C1	F3	108.534
O2	C1	F4	112.289	O2	C1	F5	112.289
F3	C1	F4	108.581	F3	C1	F5	108.581
F4	C1	F5	106.447

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B3PW91/6-311G**

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	0.650
2	O	-0.327
3	F	-0.178
4	F	-0.207
5	F	-0.207
6	H	0.269

	x	y	z	Total
	-2.027	-0.352	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	2.629	0.030	0.000
y	0.030	2.301	0.000
z	0.000	0.000	2.169

<r²>	82.301
(<r²>)^1/2	9.072

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)