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	hartrees
Energy at 0K	-377.462841
Energy at 298.15K	-377.467472
Nuclear repulsion energy	201.705941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	2964	0.45
2	A₁	1445	1380	111.77
3	A₁	1308	1249	137.82
4	A₁	850	811	3.56
5	A₁	598	571	21.76
6	A₂	245	234	0.00
7	E	3203	3058	4.18
7	E	3203	3058	4.18
8	E	1492	1425	0.04
8	E	1492	1425	0.04
9	E	1286	1228	249.81
9	E	1286	1228	249.70
10	E	989	945	34.64
10	E	989	945	34.65
11	E	535	510	1.08
11	E	535	510	1.08
12	E	357	341	0.64
12	E	357	341	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.470
C2	0.000	0.000	-0.029
H3	0.000	-1.027	1.833
H4	0.889	0.513	1.833
H5	-0.889	0.513	1.833
F6	0.000	1.250	-0.524
F7	-1.082	-0.625	-0.524
F8	1.082	-0.625	-0.524

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4982	1.0889	1.0890	1.0890	2.3527	2.3527	2.3527
C2	1.4982		2.1257	2.1257	2.1257	1.3442	1.3442	1.3442
H3	1.0889	2.1257		1.7782	1.7782	3.2764	2.6241	2.6241
H4	1.0890	2.1257	1.7782		1.7782	2.6241	3.2764	2.6241
H5	1.0890	2.1257	1.7782	1.7782		2.6241	2.6241	3.2764
F6	2.3527	1.3442	3.2764	2.6241	2.6241		2.1646	2.1646
F7	2.3527	1.3442	2.6241	3.2764	2.6241	2.1646		2.1646
F8	2.3527	1.3442	2.6241	2.6241	3.2764	2.1646	2.1646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.612	C1	C2	F7	111.612
C1	C2	F8	111.612	C2	C1	H3	109.479
C2	C1	H4	109.479	C2	C1	H5	109.479
H3	C1	H4	109.463	H3	C1	H5	109.463
H4	C1	H5	109.463	F6	C2	F7	107.248
F6	C2	F8	107.248	F7	C2	F8	107.248

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

using model chemistry: B1B95/6-31G**

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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Number	Element	Mulliken
1	C	-0.446
2	C	0.770
3	H	0.159
4	H	0.159
5	H	0.159
6	F	-0.267
7	F	-0.267
8	F	-0.267

<r²>	92.384
(<r²>)^1/2	9.612

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

using model chemistry: B1B95/6-31G**

States and conformations

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