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	hartrees
Energy at 0K	-377.159678
Energy at 298.15K	-377.153944
Nuclear repulsion energy	204.083564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3226	2.00
2	A₁	1588	1588	106.68
3	A₁	1418	1418	192.70
4	A₁	906	906	4.36
5	A₁	648	648	32.29
6	A₂	254	254	0.00
7	E	3316	3316	10.65
7	E	3316	3316	10.65
8	E	1618	1618	0.39
8	E	1618	1618	0.39
9	E	1402	1402	304.71
9	E	1402	1402	304.71
10	E	1087	1087	50.62
10	E	1087	1087	50.62
11	E	591	591	2.83
11	E	591	591	2.83
12	E	392	392	0.39
12	E	392	392	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.467
C2	0.000	0.000	-0.035
H3	0.000	-1.023	1.827
H4	0.886	0.511	1.827
H5	-0.886	0.511	1.827
F6	0.000	1.229	-0.521
F7	-1.065	-0.615	-0.521
F8	1.065	-0.615	-0.521

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5017	1.0845	1.0845	1.0845	2.3378	2.3378	2.3378
C2	1.5017		2.1245	2.1245	2.1245	1.3222	1.3222	1.3222
H3	1.0845	2.1245		1.7718	1.7718	3.2541	2.6109	2.6109
H4	1.0845	2.1245	1.7718		1.7718	2.6109	3.2541	2.6109
H5	1.0845	2.1245	1.7718	1.7718		2.6109	2.6109	3.2541
F6	2.3378	1.3222	3.2541	2.6109	2.6109		2.1292	2.1292
F7	2.3378	1.3222	2.6109	3.2541	2.6109	2.1292		2.1292
F8	2.3378	1.3222	2.6109	2.6109	3.2541	2.1292	2.1292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.601	C1	C2	F7	111.601
C1	C2	F8	111.601	C2	C1	H3	109.400
C2	C1	H4	109.400	C2	C1	H5	109.400
H3	C1	H4	109.543	H3	C1	H5	109.543
H4	C1	H5	109.543	F6	C2	F7	107.260
F6	C2	F8	107.260	F7	C2	F8	107.260

All results from a given calculation for CH₃CF₃ (Ethane, 1,1,1-trifluoro-)

using model chemistry: CBS-Q

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 CH3CF3 (Ethane, 1,1,1-trifluoro-)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for CH₃CF₃ (Ethane, 1,1,1-trifluoro-)