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	hartrees
Energy at 0K	-413.308462
Energy at 298.15K	-413.311197
HF Energy	-413.308462
Nuclear repulsion energy	197.178451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3477	43.84
2	A'	1360	1350	129.67
3	A'	1163	1154	469.49
4	A'	1026	1018	213.96
5	A'	796	790	3.68
6	A'	553	549	2.31
7	A'	528	524	21.96
8	A'	383	380	4.07
9	A"	1087	1078	371.65
10	A"	545	541	6.42
11	A"	402	399	46.20
12	A"	233	231	125.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	0.030	0.000
O2	-1.064	0.910	0.000
F3	1.169	0.765	0.000
F4	-0.003	-0.821	1.129
F5	-0.003	-0.821	-1.129
H6	-1.933	0.433	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3781	1.3836	1.4138	1.4138	1.9712
O2	1.3781		2.2382	2.3228	2.3228	0.9909
F3	1.3836	2.2382		2.2724	2.2724	3.1199
F4	1.4138	2.3228	2.2724		2.2572	2.5632
F5	1.4138	2.3228	2.2724	2.2572		2.5632
H6	1.9712	0.9909	3.1199	2.5632	2.5632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	111.580	O2	C1	F3	108.281
O2	C1	F4	112.604	O2	C1	F5	112.604
F3	C1	F4	108.646	F3	C1	F5	108.646
F4	C1	F5	105.934

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: BLYP/6-31G

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	0.774
2	O	-0.476
3	F	-0.216
4	F	-0.238
5	F	-0.238
6	H	0.394

	x	y	z	Total
	-2.399	-0.331	0.000	2.421
CHELPG
AIM
ESP

	x	y	z
x	2.744	0.025	0.000
y	0.025	2.293	0.000
z	0.000	0.000	2.030

<r²>	88.423
(<r²>)^1/2	9.403

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)