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	hartrees
Energy at 0K	-413.395574
Energy at 298.15K	-413.398643
HF Energy	-413.395574
Nuclear repulsion energy	205.464719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3692	109.23
2	A'	1423	1354	205.47
3	A'	1318	1254	556.28
4	A'	1115	1061	187.22
5	A'	909	865	8.25
6	A'	630	599	5.61
7	A'	596	567	18.41
8	A'	436	415	4.29
9	A"	1190	1132	430.25
10	A"	617	587	3.99
11	A"	449	427	20.28
12	A"	251	239	124.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.026	0.000
O2	-1.037	0.875	0.000
F3	1.126	0.729	0.000
F4	0.001	-0.783	1.079
F5	0.001	-0.783	-1.079
H6	-1.861	0.374	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3413	1.3267	1.3479	1.3479	1.8941
O2	1.3413		2.1678	2.2338	2.2338	0.9647
F3	1.3267	2.1678		2.1711	2.1711	3.0079
F4	1.3479	2.2338	2.1711		2.1573	2.4429
F5	1.3479	2.2338	2.1711	2.1573		2.4429
H6	1.8941	0.9647	3.0079	2.4429	2.4429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.360	O2	C1	F3	108.682
O2	C1	F4	112.331	O2	C1	F5	112.331
F3	C1	F4	108.531	F3	C1	F5	108.531
F4	C1	F5	106.304

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: mPW1PW91/6-31+G**

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	1.106
2	O	-0.514
3	F	-0.315
4	F	-0.333
5	F	-0.333
6	H	0.389

	x	y	z	Total
	-2.077	-0.324	0.000	2.102
CHELPG
AIM
ESP

	x	y	z
x	3.180	-0.019	0.000
y	-0.019	2.987	0.000
z	0.000	0.000	2.890

<r²>	82.759
(<r²>)^1/2	9.097

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)