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	hartrees
Energy at 0K	-376.498697
Energy at 298.15K	-376.503482
HF Energy	-375.819689
Nuclear repulsion energy	202.401701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	2964	0.67
2	A₁	1546	1431	107.83
3	A₁	1390	1287	141.51
4	A₁	883	818	5.04
5	A₁	626	580	26.94
6	A₂	258	239	0.00
7	E	3296	3051	5.00
7	E	3296	3051	5.00
8	E	1578	1461	0.01
8	E	1578	1461	0.01
9	E	1368	1266	259.30
9	E	1368	1266	259.30
10	E	1056	977	42.04
10	E	1056	977	42.04
11	E	560	519	2.08
11	E	560	519	2.08
12	E	379	351	0.56
12	E	379	351	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.467
C2	0.000	0.000	-0.028
H3	0.000	-1.025	1.825
H4	0.887	0.512	1.825
H5	-0.887	0.512	1.825
F6	0.000	1.245	-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		1.4951	1.0854	1.0854	1.0854	2.3466	2.3466	2.3466
C2	1.4951		2.1178	2.1178	2.1178	1.3393	1.3393	1.3393
H3	1.0854	2.1178		1.7746	1.7746	3.2651	2.6144	2.6144
H4	1.0854	2.1178	1.7746		1.7746	2.6144	3.2651	2.6144
H5	1.0854	2.1178	1.7746	1.7746		2.6144	2.6144	3.2651
F6	2.3466	1.3393	3.2651	2.6144	2.6144		2.1560	2.1560
F7	2.3466	1.3393	2.6144	3.2651	2.6144	2.1560		2.1560
F8	2.3466	1.3393	2.6144	2.6144	3.2651	2.1560	2.1560

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	109.281
C2	C1	H4	109.281	C2	C1	H5	109.281
H3	C1	H4	109.661	H3	C1	H5	109.661
H4	C1	H5	109.661	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: 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 CH3CF3 (Ethane, 1,1,1-trifluoro-)

using model chemistry: CISD/6-31G*

States and conformations

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