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	hartrees
Energy at 0K	-413.512406
Energy at 298.15K	-413.515500
HF Energy	-413.512406
Nuclear repulsion energy	206.554409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3873	3699	119.64
2	A'	1440	1375	220.77
3	A'	1335	1275	530.81
4	A'	1136	1085	161.70
5	A'	935	893	4.69
6	A'	646	617	6.56
7	A'	610	583	17.81
8	A'	448	428	4.32
9	A"	1241	1185	400.81
10	A"	633	605	4.90
11	A"	455	434	11.95
12	A"	216	207	120.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.023	0.000
O2	-1.038	0.870	0.000
F3	1.120	0.725	0.000
F4	0.004	-0.777	1.071
F5	0.004	-0.777	-1.071
H6	-1.859	0.364	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3426	1.3190	1.3368	1.3368	1.8933
O2	1.3426		2.1625	2.2235	2.2235	0.9638
F3	1.3190	2.1625		2.1565	2.1565	3.0001
F4	1.3368	2.2235	2.1565		2.1429	2.4328
F5	1.3368	2.2235	2.1565	2.1429		2.4328
H6	1.8933	0.9638	3.0001	2.4328	2.4328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.258	O2	C1	F3	108.678
O2	C1	F4	112.171	O2	C1	F5	112.171
F3	C1	F4	108.580	F3	C1	F5	108.580
F4	C1	F5	106.544

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: M06-2X/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	0.500
2	O	-0.294
3	F	-0.137
4	F	-0.166
5	F	-0.166
6	H	0.263

	x	y	z	Total
	-1.978	-0.335	0.000	2.006
CHELPG
AIM
ESP

	x	y	z
x	2.937	0.016	0.000
y	0.016	2.665	0.000
z	0.000	0.000	2.542

<r²>	81.861
(<r²>)^1/2	9.048

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)