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	hartrees
Energy at 0K	-411.115898
Energy at 298.15K	-411.118803
HF Energy	-411.115898
Nuclear repulsion energy	202.669875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3439	59.34
2	A'	1484	1409	193.95
3	A'	1310	1244	412.20
4	A'	1127	1070	251.38
5	A'	884	839	0.78
6	A'	607	577	8.29
7	A'	576	547	27.72
8	A'	422	401	4.62
9	A"	1282	1218	381.02
10	A"	604	574	20.12
11	A"	434	412	24.95
12	A"	178	169	147.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.022	0.000
O2	-1.048	0.882	0.000
F3	1.135	0.748	0.000
F4	0.003	-0.795	1.094
F5	0.003	-0.795	-1.094
H6	-1.911	0.401	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3586	1.3445	1.3654	1.3654	1.9514
O2	1.3586		2.1877	2.2618	2.2618	0.9873
F3	1.3445	2.1877		2.2041	2.2041	3.0656
F4	1.3654	2.2618	2.2041		2.1874	2.5085
F5	1.3654	2.2618	2.2041	2.1874		2.5085
H6	1.9514	0.9873	3.0656	2.5085	2.5085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	111.597	O2	C1	F3	108.060
O2	C1	F4	112.270	O2	C1	F5	112.270
F3	C1	F4	108.848	F3	C1	F5	108.848
F4	C1	F5	106.459

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: mPW1PW91/3-21G*

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	1.081
2	O	-0.605
3	F	-0.285
4	F	-0.297
5	F	-0.297
6	H	0.403

	x	y	z	Total
	-2.271	-0.535	0.000	2.333
CHELPG
AIM
ESP

	x	y	z
x	2.204	0.050	0.000
y	0.050	1.729	0.000
z	0.000	0.000	1.510

<r²>	84.140
(<r²>)^1/2	9.173

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)