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	hartrees
Energy at 0K	-412.066951
Energy at 298.15K	-412.069885
HF Energy	-411.489014
Nuclear repulsion energy	198.763390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3544	81.13
2	A'	1458	1399	160.66
3	A'	1279	1227	456.32
4	A'	1123	1078	207.08
5	A'	847	813	1.99
6	A'	587	563	9.79
7	A'	558	536	31.00
8	A'	408	391	4.97
9	A"	1221	1172	381.11
10	A"	584	561	23.64
11	A"	424	406	43.88
12	A"	252	241	159.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.028	0.000
O2	-1.063	0.898	0.000
F3	1.164	0.758	0.000
F4	-0.001	-0.812	1.118
F5	-0.001	-0.812	-1.118
H6	-1.930	0.445	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3733	1.3748	1.3980	1.3980	1.9735
O2	1.3733		2.2316	2.3028	2.3028	0.9782
F3	1.3748	2.2316		2.2518	2.2518	3.1097
F4	1.3980	2.3028	2.2518		2.2351	2.5594
F5	1.3980	2.3028	2.2518	2.2351		2.5594
H6	1.9735	0.9782	3.1097	2.5594	2.5594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	113.053	O2	C1	F3	108.593
O2	C1	F4	112.389	O2	C1	F5	112.389
F3	C1	F4	108.600	F3	C1	F5	108.600
F4	C1	F5	106.143

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: CCD/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: CCD/6-31G

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)