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	hartrees
Energy at 0K	-413.544421
Energy at 298.15K	-413.547339
HF Energy	-413.544421
Nuclear repulsion energy	202.197556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3623	43.89
2	A'	1365	1362	143.45
3	A'	1207	1204	543.82
4	A'	1043	1040	219.12
5	A'	837	835	9.26
6	A'	594	592	2.28
7	A'	566	564	14.81
8	A'	418	417	4.08
9	A"	1078	1075	412.82
10	A"	578	576	1.05
11	A"	435	433	28.79
12	A"	247	247	112.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.027	0.000
O2	-1.049	0.890	0.000
F3	1.139	0.744	0.000
F4	0.001	-0.798	1.098
F5	0.001	-0.798	-1.098
H6	-1.881	0.378	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3596	1.3456	1.3731	1.3731	1.9141
O2	1.3596		2.1937	2.2711	2.2711	0.9769
F3	1.3456	2.1937		2.2087	2.2087	3.0424
F4	1.3731	2.2711	2.2087		2.1963	2.4754
F5	1.3731	2.2711	2.2087	2.1963		2.4754
H6	1.9141	0.9769	3.0424	2.4754	2.4754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.912	O2	C1	F3	108.370
O2	C1	F4	112.413	O2	C1	F5	112.413
F3	C1	F4	108.658	F3	C1	F5	108.658
F4	C1	F5	106.212

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: BLYP/6-311G*

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	0.601
2	O	-0.458
3	F	-0.158
4	F	-0.191
5	F	-0.191
6	H	0.398

	x	y	z	Total
	-2.064	-0.357	0.000	2.095
CHELPG
AIM
ESP

	x	y	z
x	2.842	0.017	0.000
y	0.017	2.436	0.000
z	0.000	0.000	2.271

<r²>	84.740
(<r²>)^1/2	9.205

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)