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	hartrees
Energy at 0K	-413.458268
Energy at 298.15K	-413.461025
HF Energy	-413.458268
Nuclear repulsion energy	198.211537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3555	92.23
2	A'	1365	1312	142.55
3	A'	1171	1125	536.57
4	A'	1013	974	221.62
5	A'	812	780	8.10
6	A'	563	541	3.94
7	A'	538	517	28.09
8	A'	390	375	5.01
9	A"	1057	1016	413.02
10	A"	558	536	8.19
11	A"	405	389	44.61
12	A"	230	221	162.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	0.036	0.000
O2	-1.056	0.909	0.000
F3	1.171	0.748	0.000
F4	-0.006	-0.816	1.122
F5	-0.006	-0.816	-1.122
H6	-1.935	0.472	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3655	1.3763	1.4088	1.4088	1.9771
O2	1.3655		2.2329	2.3102	2.3102	0.9816
F3	1.3763	2.2329		2.2567	2.2567	3.1182
F4	1.4088	2.3102	2.2567		2.2442	2.5761
F5	1.4088	2.3102	2.2567	2.2442		2.5761
H6	1.9771	0.9816	3.1182	2.5761	2.5761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	113.777	O2	C1	F3	109.056
O2	C1	F4	112.752	O2	C1	F5	112.752
F3	C1	F4	108.239	F3	C1	F5	108.239
F4	C1	F5	105.599

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B3LYP/SDD

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	0.531
2	O	-0.398
3	F	-0.158
4	F	-0.195
5	F	-0.195
6	H	0.416

	x	y	z	Total
	-2.715	-0.206	0.000	2.723
CHELPG
AIM
ESP

	x	y	z
x	2.731	0.023	0.000
y	0.023	2.368	0.000
z	0.000	0.000	2.177

<r²>	88.240
(<r²>)^1/2	9.394

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)