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	hartrees
Energy at 0K	-377.445950
Energy at 298.15K	-377.450873
HF Energy	-377.577786
Nuclear repulsion energy	201.522273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	2963	1.01
2	A₁	1428	1378	68.20
3	A₁	1285	1240	154.64
4	A₁	837	808	2.24
5	A₁	599	578	18.98
6	A₂	226	218	0.00
7	E	3158	3048	5.58
7	E	3158	3048	5.59
8	E	1484	1432	0.01
8	E	1484	1432	0.01
9	E	1251	1208	212.87
9	E	1251	1207	212.88
10	E	981	947	43.83
10	E	981	947	43.85
11	E	540	522	0.70
11	E	540	522	0.70
12	E	359	346	0.50
12	E	359	346	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.477
C2	0.000	0.000	-0.032
H3	0.000	-1.029	1.840
H4	0.891	0.515	1.840
H5	-0.891	0.515	1.840
F6	0.000	1.249	-0.525
F7	-1.082	-0.624	-0.525
F8	1.082	-0.624	-0.525

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5087	1.0913	1.0913	1.0913	2.3598	2.3598	2.3598
C2	1.5087		2.1361	2.1361	2.1361	1.3429	1.3429	1.3429
H3	1.0913	2.1361		1.7825	1.7825	3.2840	2.6322	2.6322
H4	1.0913	2.1361	1.7825		1.7825	2.6322	3.2840	2.6322
H5	1.0913	2.1361	1.7825	1.7825		2.6322	2.6322	3.2840
F6	2.3598	1.3429	3.2840	2.6322	2.6322		2.1632	2.1632
F7	2.3598	1.3429	2.6322	3.2840	2.6322	2.1632		2.1632
F8	2.3598	1.3429	2.6322	2.6322	3.2840	2.1632	2.1632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.260	C1	C2	F7	111.260
C1	C2	F8	111.260	C2	C1	H3	109.550
C2	C1	H4	109.550	C2	C1	H5	109.550
H3	C1	H4	109.393	H3	C1	H5	109.393
H4	C1	H5	109.393	F6	C2	F7	107.625
F6	C2	F8	107.625	F7	C2	F8	107.625

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

using model chemistry: G4

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	-0.492
2	C	0.285
3	H	0.152
4	H	0.152
5	H	0.152
6	F	-0.083
7	F	-0.083
8	F	-0.083

<r²>	92.702
(<r²>)^1/2	9.628

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

using model chemistry: G4

States and conformations

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