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	hartrees
Energy at 0K	-413.539312
Energy at 298.15K	-413.542385
HF Energy	-413.539312
Nuclear repulsion energy	206.366247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3711	96.30
2	A'	1429	1371	193.20
3	A'	1309	1256	525.23
4	A'	1123	1077	177.63
5	A'	917	880	5.35
6	A'	640	614	4.82
7	A'	606	582	15.24
8	A'	443	425	4.10
9	A"	1200	1151	395.16
10	A"	626	601	2.66
11	A"	452	433	13.05
12	A"	220	211	113.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.022	0.000
O2	-1.036	0.872	0.000
F3	1.119	0.726	0.000
F4	0.003	-0.779	1.073
F5	0.003	-0.779	-1.073
H6	-1.854	0.367	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3421	1.3200	1.3393	1.3393	1.8881
O2	1.3421		2.1604	2.2263	2.2263	0.9612
F3	1.3200	2.1604		2.1595	2.1595	2.9947
F4	1.3393	2.2263	2.1595		2.1470	2.4312
F5	1.3393	2.2263	2.1595	2.1470		2.4312
H6	1.8881	0.9612	2.9947	2.4312	2.4312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.997	O2	C1	F3	108.487
O2	C1	F4	112.252	O2	C1	F5	112.252
F3	C1	F4	108.591	F3	C1	F5	108.591
F4	C1	F5	106.551

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: mPW1PW91/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	0.482
2	O	-0.240
3	F	-0.132
4	F	-0.162
5	F	-0.162
6	H	0.215

	x	y	z	Total
	-1.932	-0.314	0.000	1.957
CHELPG
AIM
ESP

	x	y	z
x	2.984	0.011	0.000
y	0.011	2.704	0.000
z	0.000	0.000	2.590

<r²>	81.833
(<r²>)^1/2	9.046

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)