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	hartrees
Energy at 0K	-412.001783
Energy at 298.15K	-412.004789
HF Energy	-411.491695
Nuclear repulsion energy	200.266461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3576	110.57
2	A'	1488	1396	192.80
3	A'	1323	1241	495.70
4	A'	1147	1075	204.68
5	A'	880	825	2.92
6	A'	604	567	11.36
7	A'	575	539	33.11
8	A'	419	393	5.17
9	A"	1254	1176	420.72
10	A"	603	565	25.54
11	A"	434	407	40.70
12	A"	252	237	172.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.028	0.000
O2	-1.057	0.889	0.000
F3	1.156	0.751	0.000
F4	-0.001	-0.805	1.109
F5	-0.001	-0.805	-1.109
H6	-1.923	0.453	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3620	1.3647	1.3876	1.3876	1.9677
O2	1.3620		2.2173	2.2839	2.2839	0.9695
F3	1.3647	2.2173		2.2344	2.2344	3.0933
F4	1.3876	2.2839	2.2344		2.2184	2.5507
F5	1.3876	2.2839	2.2344	2.2184		2.5507
H6	1.9677	0.9695	3.0933	2.5507	2.5507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	114.065	O2	C1	F3	108.816
O2	C1	F4	112.325	O2	C1	F5	112.325
F3	C1	F4	108.550	F3	C1	F5	108.550
F4	C1	F5	106.139

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: CISD/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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All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: CISD/6-31G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)