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	hartrees
Energy at 0K	-407.534665
Energy at 298.15K	-407.537066
HF Energy	-407.534665
Nuclear repulsion energy	196.110491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3344	17.58
2	A'	1548	1367	68.06
3	A'	1275	1125	148.31
4	A'	1210	1068	159.67
5	A'	870	768	1.43
6	A'	543	479	8.29
7	A'	514	454	12.49
8	A'	366	324	2.50
9	A"	1313	1160	182.33
10	A"	533	471	10.42
11	A"	376	332	12.34
12	A"	185	164	63.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.013	0.000
O2	-1.436	0.105	0.000
F3	0.487	1.314	0.000
F4	0.487	-0.659	1.127
F5	0.487	-0.659	-1.127
H6	-1.713	-0.877	0.000

	C1	O2	F3	F4	F5	H6
C1		1.4496	1.3845	1.3963	1.3963	1.9401
O2	1.4496		2.2711	2.3563	2.3563	1.0203
F3	1.3845	2.2711		2.2720	2.2720	3.1044
F4	1.3963	2.3563	2.2720		2.2544	2.4814
F5	1.3963	2.3563	2.2720	2.2544		2.4814
H6	1.9401	1.0203	3.1044	2.4814	2.4814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	102.130	O2	C1	F3	106.497
O2	C1	F4	111.762	O2	C1	F5	111.762
F3	C1	F4	109.576	F3	C1	F5	109.576
F4	C1	F5	107.655

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: B1B95/STO-3G

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	0.369
2	O	-0.256
3	F	-0.093
4	F	-0.107
5	F	-0.107
6	H	0.195

	x	y	z	Total
	-0.396	-1.240	0.000	1.301
CHELPG
AIM
ESP

	x	y	z
x	1.602	0.266	0.000
y	0.266	1.659	0.000
z	0.000	0.000	1.163

<r²>	87.026
(<r²>)^1/2	9.329

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)