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	hartrees
Energy at 0K	-413.365457
Energy at 298.15K	-413.368529
HF Energy	-413.365457
Nuclear repulsion energy	205.850633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3625	83.03
2	A'	1465	1390	204.05
3	A'	1344	1274	520.61
4	A'	1151	1091	168.51
5	A'	921	873	4.29
6	A'	635	602	5.28
7	A'	601	570	18.02
8	A'	440	417	4.14
9	A"	1249	1185	397.65
10	A"	623	590	6.14
11	A"	454	430	21.97
12	A"	243	230	117.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.022	0.000
O2	-1.040	0.870	0.000
F3	1.120	0.734	0.000
F4	0.004	-0.781	1.076
F5	0.004	-0.781	-1.076
H6	-1.857	0.352	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3451	1.3231	1.3428	1.3428	1.8907
O2	1.3451		2.1642	2.2300	2.2300	0.9672
F3	1.3231	2.1642		2.1672	2.1672	3.0013
F4	1.3428	2.2300	2.1672		2.1525	2.4304
F5	1.3428	2.2300	2.1672	2.1525		2.4304
H6	1.8907	0.9672	3.0013	2.4304	2.4304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.594	O2	C1	F3	108.402
O2	C1	F4	112.127	O2	C1	F5	112.127
F3	C1	F4	108.770	F3	C1	F5	108.770
F4	C1	F5	106.551

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: mPW1PW91/6-31G*

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	0.956
2	O	-0.601
3	F	-0.251
4	F	-0.274
5	F	-0.274
6	H	0.443

	x	y	z	Total
	-1.910	-0.483	0.000	1.970
CHELPG
AIM
ESP

	x	y	z
x	2.652	0.012	0.000
y	0.012	2.304	0.000
z	0.000	0.000	2.127

<r²>	81.830
(<r²>)^1/2	9.046

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)