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	hartrees
Energy at 0K	-376.494710
Energy at 298.15K	-376.499500
HF Energy	-375.819745
Nuclear repulsion energy	202.477215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	2959	0.60
2	A₁	1547	1429	110.15
3	A₁	1391	1285	140.68
4	A₁	885	818	4.98
5	A₁	627	579	27.11
6	A₂	258	238	0.00
7	E	3299	3047	4.67
7	E	3299	3047	4.67
8	E	1579	1458	0.00
8	E	1579	1458	0.00
9	E	1371	1266	260.67
9	E	1371	1266	260.67
10	E	1057	976	40.89
10	E	1057	976	40.89
11	E	561	518	2.11
11	E	561	518	2.11
12	E	379	350	0.58
12	E	379	350	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.466
C2	0.000	0.000	-0.028
H3	0.000	-1.024	1.825
H4	0.887	0.512	1.825
H5	-0.887	0.512	1.825
F6	0.000	1.244	-0.522
F7	-1.078	-0.622	-0.522
F8	1.078	-0.622	-0.522

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4949	1.0853	1.0853	1.0853	2.3459	2.3459	2.3459
C2	1.4949		2.1175	2.1175	2.1175	1.3386	1.3386	1.3386
H3	1.0853	2.1175		1.7744	1.7744	3.2643	2.6138	2.6138
H4	1.0853	2.1175	1.7744		1.7744	2.6138	3.2643	2.6138
H5	1.0853	2.1175	1.7744	1.7744		2.6138	2.6138	3.2643
F6	2.3459	1.3386	3.2643	2.6138	2.6138		2.1550	2.1550
F7	2.3459	1.3386	2.6138	3.2643	2.6138	2.1550		2.1550
F8	2.3459	1.3386	2.6138	2.6138	3.2643	2.1550	2.1550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.650	C1	C2	F7	111.650
C1	C2	F8	111.650	C2	C1	H3	109.278
C2	C1	H4	109.278	C2	C1	H5	109.278
H3	C1	H4	109.664	H3	C1	H5	109.664
H4	C1	H5	109.664	F6	C2	F7	107.207
F6	C2	F8	107.207	F7	C2	F8	107.207

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

using model chemistry: CID/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 CH3CF3 (Ethane, 1,1,1-trifluoro-)

using model chemistry: CID/6-31G*

States and conformations

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