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	hartrees
Energy at 0K	-413.379413
Energy at 298.15K	-413.382506
HF Energy	-413.379413
Nuclear repulsion energy	205.388105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3901	3717	111.28
2	A'	1424	1357	207.98
3	A'	1323	1260	563.14
4	A'	1117	1064	190.62
5	A'	909	866	9.12
6	A'	631	601	6.16
7	A'	598	569	18.01
8	A'	437	416	4.30
9	A"	1187	1131	438.21
10	A"	618	589	3.93
11	A"	450	429	20.40
12	A"	257	245	125.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.020	0.000
O2	-1.040	0.874	0.000
F3	1.122	0.731	0.000
F4	0.004	-0.782	1.079
F5	0.004	-0.782	-1.079
H6	-1.870	0.386	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3476	1.3253	1.3448	1.3448	1.9094
O2	1.3476		2.1666	2.2346	2.2346	0.9632
F3	1.3253	2.1666		2.1690	2.1690	3.0126
F4	1.3448	2.2346	2.1690		2.1587	2.4580
F5	1.3448	2.2346	2.1690	2.1587		2.4580
H6	1.9094	0.9632	3.0126	2.4580	2.4580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	110.335	O2	C1	F3	108.305
O2	C1	F4	112.190	O2	C1	F5	112.190
F3	C1	F4	108.647	F3	C1	F5	108.647
F4	C1	F5	106.759

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: wB97X-D/cc-pVDZ

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	1.118
2	O	-0.522
3	F	-0.316
4	F	-0.336
5	F	-0.336
6	H	0.392

	x	y	z	Total
	-2.083	-0.334	0.000	2.110
CHELPG
AIM
ESP

	x	y	z
x	3.158	-0.019	0.000
y	-0.019	2.971	0.000
z	0.000	0.000	2.880

<r²>	82.814
(<r²>)^1/2	9.100

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)