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	hartrees
Energy at 0K	-411.543279
Energy at 298.15K	-411.546270
HF Energy	-411.543279
Nuclear repulsion energy	206.071924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3616	76.10
2	A'	1430	1403	200.87
3	A'	1322	1297	497.89
4	A'	1106	1085	157.28
5	A'	914	897	4.76
6	A'	621	610	4.13
7	A'	585	574	19.27
8	A'	429	421	4.28
9	A"	1227	1204	371.04
10	A"	608	597	5.34
11	A"	444	436	24.29
12	A"	224	220	114.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.023	0.000
O2	-1.036	0.871	0.000
F3	1.117	0.734	0.000
F4	0.004	-0.781	1.075
F5	0.004	-0.781	-1.075
H6	-1.862	0.346	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3410	1.3209	1.3420	1.3420	1.8938
O2	1.3410		2.1574	2.2275	2.2275	0.9792
F3	1.3209	2.1574		2.1652	2.1652	3.0049
F4	1.3420	2.2275	2.1652		2.1491	2.4303
F5	1.3420	2.2275	2.1652	2.1491		2.4303
H6	1.8938	0.9792	3.0049	2.4303	2.4303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.406	O2	C1	F3	108.278
O2	C1	F4	112.244	O2	C1	F5	112.244
F3	C1	F4	108.794	F3	C1	F5	108.794
F4	C1	F5	106.393

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: LSDA/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	0.694
2	O	-0.537
3	F	-0.184
4	F	-0.206
5	F	-0.206
6	H	0.440

	x	y	z	Total
	-1.921	-0.484	0.000	1.981
CHELPG
AIM
ESP

	x	y	z
x	2.778	0.011	0.000
y	0.011	2.372	0.000
z	0.000	0.000	2.181

<r²>	81.629
(<r²>)^1/2	9.035

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)