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	hartrees
Energy at 0K	-413.399561
Energy at 298.15K	-413.402650
HF Energy	-413.399561
Nuclear repulsion energy	205.930876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3680	98.54
2	A'	1441	1381	209.15
3	A'	1344	1288	551.73
4	A'	1137	1089	181.02
5	A'	915	877	7.16
6	A'	637	611	6.32
7	A'	603	578	16.82
8	A'	443	424	4.06
9	A"	1226	1175	428.46
10	A"	623	597	4.66
11	A"	454	435	15.93
12	A"	234	224	110.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.023	0.000
O2	-1.036	0.874	0.000
F3	1.122	0.729	0.000
F4	0.002	-0.780	1.076
F5	0.002	-0.780	-1.076
H6	-1.850	0.352	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3421	1.3237	1.3432	1.3432	1.8811
O2	1.3421		2.1628	2.2301	2.2301	0.9671
F3	1.3237	2.1628		2.1658	2.1658	2.9959
F4	1.3432	2.2301	2.1658		2.1524	2.4232
F5	1.3432	2.2301	2.1658	2.1524		2.4232
H6	1.8811	0.9671	2.9959	2.4232	2.4232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.999	O2	C1	F3	108.444
O2	C1	F4	112.294	O2	C1	F5	112.294
F3	C1	F4	108.598	F3	C1	F5	108.598
F4	C1	F5	106.496

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: mPW1PW91/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	0.535
2	O	-0.200
3	F	-0.150
4	F	-0.180
5	F	-0.180
6	H	0.174

	x	y	z	Total
	-1.974	-0.329	0.000	2.001
CHELPG
AIM
ESP

	x	y	z
x	2.520	0.028	0.000
y	0.028	2.174	0.000
z	0.000	0.000	2.019

<r²>	81.892
(<r²>)^1/2	9.049

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)