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	hartrees
Energy at 0K	-413.309544
Energy at 298.15K	-413.312590
HF Energy	-413.309544
Nuclear repulsion energy	205.284426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3627	78.00
2	A'	1452	1389	196.84
3	A'	1325	1268	518.09
4	A'	1138	1089	171.43
5	A'	909	870	4.33
6	A'	629	602	4.65
7	A'	595	570	17.42
8	A'	435	417	4.10
9	A"	1230	1177	394.23
10	A"	616	590	5.35
11	A"	450	430	22.62
12	A"	243	232	116.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.023	0.000
O2	-1.042	0.872	0.000
F3	1.122	0.736	0.000
F4	0.004	-0.783	1.079
F5	0.004	-0.783	-1.079
H6	-1.861	0.353	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3482	1.3266	1.3469	1.3469	1.8942
O2	1.3482		2.1691	2.2363	2.2363	0.9693
F3	1.3266	2.1691		2.1735	2.1735	3.0078
F4	1.3469	2.2363	2.1735		2.1588	2.4361
F5	1.3469	2.2363	2.1735	2.1588		2.4361
H6	1.8942	0.9693	3.0078	2.4361	2.4361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.530	O2	C1	F3	108.370
O2	C1	F4	112.151	O2	C1	F5	112.151
F3	C1	F4	108.774	F3	C1	F5	108.774
F4	C1	F5	106.528

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B3PW91/6-31G*

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	0.938
2	O	-0.594
3	F	-0.247
4	F	-0.269
5	F	-0.269
6	H	0.441

	x	y	z	Total
	-1.912	-0.475	0.000	1.970
CHELPG
AIM
ESP

	x	y	z
x	2.684	0.012	0.000
y	0.012	2.327	0.000
z	0.000	0.000	2.148

<r²>	82.194
(<r²>)^1/2	9.066

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)