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	hartrees
Energy at 0K	-412.560911
Energy at 298.15K	-412.564053
HF Energy	-411.674026
Nuclear repulsion energy	205.450360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3866	3709	86.34
2	A'	1469	1409	207.10
3	A'	1369	1314	532.81
4	A'	1171	1123	181.91
5	A'	911	874	5.25
6	A'	643	617	8.29
7	A'	610	585	17.95
8	A'	447	429	4.00
9	A"	1261	1210	426.25
10	A"	631	605	7.57
11	A"	461	443	17.69
12	A"	252	242	108.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.021	0.000
O2	-1.043	0.874	0.000
F3	1.122	0.735	0.000
F4	0.004	-0.782	1.078
F5	0.004	-0.782	-1.078
H6	-1.848	0.338	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3503	1.3266	1.3445	1.3445	1.8790
O2	1.3503		2.1701	2.2362	2.2362	0.9678
F3	1.3266	2.1701		2.1709	2.1709	2.9973
F4	1.3445	2.2362	2.1709		2.1564	2.4179
F5	1.3445	2.2362	2.1709	2.1564		2.4179
H6	1.8790	0.9678	2.9973	2.4179	2.4179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.158	O2	C1	F3	108.321
O2	C1	F4	112.167	O2	C1	F5	112.167
F3	C1	F4	108.730	F3	C1	F5	108.730
F4	C1	F5	106.631

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: QCISD/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/cc-pVDZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)