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	hartrees
Energy at 0K	-412.659029
Energy at 298.15K	-412.662073
HF Energy	-411.703173
Nuclear repulsion energy	204.131425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3710	87.42
2	A'	1431	1386	170.92
3	A'	1316	1275	487.57
4	A'	1128	1093	182.75
5	A'	883	856	6.04
6	A'	620	601	5.91
7	A'	587	569	17.03
8	A'	431	417	3.92
9	A"	1189	1152	376.73
10	A"	608	589	4.30
11	A"	442	428	15.78
12	A"	242	234	107.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.024	0.000
O2	-1.044	0.885	0.000
F3	1.133	0.733	0.000
F4	0.001	-0.788	1.085
F5	0.001	-0.788	-1.085
H6	-1.862	0.367	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3541	1.3361	1.3552	1.3552	1.8941
O2	1.3541		2.1827	2.2512	2.2512	0.9679
F3	1.3361	2.1827		2.1849	2.1849	3.0174
F4	1.3552	2.2512	2.1849		2.1702	2.4455
F5	1.3552	2.2512	2.1849	2.1702		2.4455
H6	1.8941	0.9679	3.0174	2.4455	2.4455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.160	O2	C1	F3	108.450
O2	C1	F4	112.387	O2	C1	F5	112.387
F3	C1	F4	108.550	F3	C1	F5	108.550
F4	C1	F5	106.393

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: QCISD/aug-cc-pVDZ

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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All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)