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	hartrees
Energy at 0K	-413.662628
Energy at 298.15K	-413.665660
HF Energy	-413.662628
Nuclear repulsion energy	205.114355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3668	95.93
2	A'	1404	1351	175.33
3	A'	1267	1219	530.99
4	A'	1096	1055	193.06
5	A'	891	858	6.44
6	A'	627	604	3.78
7	A'	596	573	14.49
8	A'	435	419	3.98
9	A"	1150	1107	398.20
10	A"	613	590	1.72
11	A"	445	428	15.19
12	A"	236	228	112.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.019	0.000
O2	-1.039	0.877	0.000
F3	1.123	0.729	0.000
F4	0.003	-0.782	1.081
F5	0.003	-0.782	-1.081
H6	-1.872	0.394	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3504	1.3257	1.3455	1.3455	1.9123
O2	1.3504		2.1669	2.2383	2.2383	0.9628
F3	1.3257	2.1669		2.1693	2.1693	3.0132
F4	1.3455	2.2383	2.1693		2.1617	2.4635
F5	1.3455	2.2383	2.1693	2.1617		2.4635
H6	1.9123	0.9628	3.0132	2.4635	2.4635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	110.397	O2	C1	F3	108.135
O2	C1	F4	112.249	O2	C1	F5	112.249
F3	C1	F4	108.602	F3	C1	F5	108.602
F4	C1	F5	106.900

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B3LYP/Def2TZVPP

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	0.569
2	O	-0.262
3	F	-0.161
4	F	-0.182
5	F	-0.182
6	H	0.219

	x	y	z	Total
	-1.987	-0.271	0.000	2.005
CHELPG
AIM
ESP

	x	y	z
x	3.178	0.004	0.000
y	0.004	2.917	0.000
z	0.000	0.000	2.818

<r²>	82.931
(<r²>)^1/2	9.107

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)