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	hartrees
Energy at 0K	-411.146560
Energy at 298.15K	-411.149207
HF Energy	-411.146560
Nuclear repulsion energy	199.107582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3354	16.98
2	A'	1401	1394	133.66
3	A'	1194	1187	368.00
4	A'	1066	1060	255.15
5	A'	811	807	1.31
6	A'	568	565	3.56
7	A'	539	536	20.05
8	A'	396	393	3.90
9	A"	1171	1165	338.69
10	A"	562	559	9.96
11	A"	406	404	21.60
12	A"	122	121	120.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.020	0.000
O2	-1.063	0.902	0.000
F3	1.150	0.766	0.000
F4	0.004	-0.812	1.114
F5	0.004	-0.812	-1.114
H6	-1.926	0.386	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3843	1.3675	1.3905	1.3905	1.9643
O2	1.3843		2.2175	2.3060	2.3060	1.0057
F3	1.3675	2.2175		2.2460	2.2460	3.0997
F4	1.3905	2.3060	2.2460		2.2280	2.5299
F5	1.3905	2.3060	2.2460	2.2280		2.5299
H6	1.9643	1.0057	3.0997	2.5299	2.5299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.524	O2	C1	F3	107.383
O2	C1	F4	112.414	O2	C1	F5	112.414
F3	C1	F4	109.043	F3	C1	F5	109.043
F4	C1	F5	106.481

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: BLYP/3-21G

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	0.902
2	O	-0.526
3	F	-0.240
4	F	-0.250
5	F	-0.250
6	H	0.363

	x	y	z	Total
	-2.069	-0.520	0.000	2.133
CHELPG
AIM
ESP

	x	y	z
x	2.476	0.060	0.000
y	0.060	1.921	0.000
z	0.000	0.000	1.660

<r²>	86.481
(<r²>)^1/2	9.300

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)