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	hartrees
Energy at 0K	-413.494079
Energy at 298.15K	-413.497173
HF Energy	-413.494079
Nuclear repulsion energy	206.538140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3880	3726	101.63
2	A'	1431	1374	205.38
3	A'	1328	1275	573.66
4	A'	1127	1082	194.24
5	A'	919	882	7.68
6	A'	639	613	6.22
7	A'	605	581	18.05
8	A'	444	426	4.37
9	A"	1209	1161	443.10
10	A"	625	600	4.97
11	A"	457	438	17.74
12	A"	234	225	117.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.024	0.000
O2	-1.033	0.871	0.000
F3	1.119	0.726	0.000
F4	0.002	-0.778	1.073
F5	0.002	-0.778	-1.073
H6	-1.848	0.362	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3373	1.3193	1.3399	1.3399	1.8801
O2	1.3373		2.1570	2.2232	2.2232	0.9608
F3	1.3193	2.1570		2.1592	2.1592	2.9890
F4	1.3399	2.2232	2.1592		2.1463	2.4232
F5	1.3399	2.2232	2.1592	2.1463		2.4232
H6	1.8801	0.9608	2.9890	2.4232	2.4232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.687	O2	C1	F3	108.566
O2	C1	F4	112.283	O2	C1	F5	112.283
F3	C1	F4	108.577	F3	C1	F5	108.577
F4	C1	F5	106.435

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B1B95/6-311G**

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	0.637
2	O	-0.325
3	F	-0.175
4	F	-0.204
5	F	-0.204
6	H	0.272

	x	y	z	Total
	-2.033	-0.351	0.000	2.063
CHELPG
AIM
ESP

	x	y	z
x	2.596	0.030	0.000
y	0.030	2.271	0.000
z	0.000	0.000	2.142

<r²>	81.717
(<r²>)^1/2	9.040

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)