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	hartrees
Energy at 0K	-411.742141
Energy at 298.15K	-411.745108
HF Energy	-411.742141
Nuclear repulsion energy	206.289425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3675	102.78
2	A'	1372	1359	193.11
3	A'	1264	1252	517.73
4	A'	1063	1053	168.63
5	A'	900	892	8.47
6	A'	620	615	3.86
7	A'	585	580	17.13
8	A'	428	424	4.28
9	A"	1139	1128	380.04
10	A"	607	601	1.77
11	A"	437	433	13.98
12	A"	204	202	109.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.025	0.000
O2	-1.030	0.875	0.000
F3	1.120	0.725	0.000
F4	0.001	-0.780	1.074
F5	0.001	-0.780	-1.074
H6	-1.864	0.369	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3362	1.3202	1.3419	1.3419	1.8964
O2	1.3362		2.1560	2.2259	2.2259	0.9752
F3	1.3202	2.1560		2.1610	2.1610	3.0056
F4	1.3419	2.2259	2.1610		2.1470	2.4394
F5	1.3419	2.2259	2.1610	2.1470		2.4394
H6	1.8964	0.9752	3.0056	2.4394	2.4394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.264	O2	C1	F3	108.508
O2	C1	F4	112.433	O2	C1	F5	112.433
F3	C1	F4	108.538	F3	C1	F5	108.538
F4	C1	F5	106.259

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: LSDA/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	0.936
2	O	-0.317
3	F	-0.228
4	F	-0.277
5	F	-0.277
6	H	0.164

	x	y	z	Total
	-1.963	-0.257	0.000	1.979
CHELPG
AIM
ESP

	x	y	z
x	3.762	-0.027	0.000
y	-0.027	3.504	0.000
z	0.000	0.000	3.414

<r²>	82.248
(<r²>)^1/2	9.069

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)