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	hartrees
Energy at 0K	-413.647047
Energy at 298.15K	-413.650062
HF Energy	-413.647047
Nuclear repulsion energy	205.000403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3672	95.80
2	A'	1396	1351	173.45
3	A'	1259	1218	522.89
4	A'	1088	1053	191.96
5	A'	890	861	6.51
6	A'	625	605	3.55
7	A'	593	574	14.55
8	A'	434	420	3.99
9	A"	1140	1103	391.96
10	A"	611	591	1.40
11	A"	442	428	12.96
12	A"	223	216	110.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.024	0.000
O2	-1.040	0.880	0.000
F3	1.128	0.728	0.000
F4	0.001	-0.784	1.081
F5	0.001	-0.784	-1.081
H6	-1.867	0.382	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3478	1.3289	1.3497	1.3497	1.9023
O2	1.3478		2.1731	2.2410	2.2410	0.9655
F3	1.3289	2.1731		2.1741	2.1741	3.0150
F4	1.3497	2.2410	2.1741		2.1621	2.4534
F5	1.3497	2.2410	2.1741	2.1621		2.4534
H6	1.9023	0.9655	3.0150	2.4534	2.4534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.528	O2	C1	F3	108.551
O2	C1	F4	112.349	O2	C1	F5	112.349
F3	C1	F4	108.512	F3	C1	F5	108.512
F4	C1	F5	106.441

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B3LYP/aug-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	1.134
2	O	-0.341
3	F	-0.287
4	F	-0.329
5	F	-0.329
6	H	0.152

	x	y	z	Total
	-1.958	-0.253	0.000	1.974
CHELPG
AIM
ESP

	x	y	z
x	3.622	-0.023	0.000
y	-0.023	3.387	0.000
z	0.000	0.000	3.301

<r²>	83.143
(<r²>)^1/2	9.118

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)