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	hartrees
Energy at 0K	-377.185390
Energy at 298.15K	-377.190038
HF Energy	-377.185390
Nuclear repulsion energy	201.672423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	2958	0.51
2	A₁	1463	1390	107.20
3	A₁	1320	1254	142.97
4	A₁	855	813	3.71
5	A₁	603	573	21.29
6	A₂	246	234	0.00
7	E	3208	3048	4.10
7	E	3208	3048	4.10
8	E	1512	1437	0.01
8	E	1512	1437	0.01
9	E	1299	1234	250.17
9	E	1299	1234	250.20
10	E	1001	951	36.67
10	E	1001	951	36.68
11	E	540	513	1.04
11	E	540	513	1.04
12	E	361	343	0.64
12	E	361	343	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.470
C2	0.000	0.000	-0.030
H3	0.000	-1.029	1.835
H4	0.891	0.514	1.835
H5	-0.891	0.514	1.835
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		1.5002	1.0918	1.0918	1.0918	2.3529	2.3529	2.3529
C2	1.5002		2.1304	2.1304	2.1304	1.3435	1.3435	1.3435
H3	1.0918	2.1304		1.7820	1.7820	3.2797	2.6266	2.6266
H4	1.0918	2.1304	1.7820		1.7820	2.6266	3.2797	2.6266
H5	1.0918	2.1304	1.7820	1.7820		2.6266	2.6266	3.2797
F6	2.3529	1.3435	3.2797	2.6266	2.6266		2.1644	2.1644
F7	2.3529	1.3435	2.6266	3.2797	2.6266	2.1644		2.1644
F8	2.3529	1.3435	2.6266	2.6266	3.2797	2.1644	2.1644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.551	C1	C2	F7	111.551
C1	C2	F8	111.551	C2	C1	H3	109.547
C2	C1	H4	109.547	C2	C1	H5	109.547
H3	C1	H4	109.395	H3	C1	H5	109.395
H4	C1	H5	109.395	F6	C2	F7	107.314
F6	C2	F8	107.314	F7	C2	F8	107.314

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

using model chemistry: PBE1PBE/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	-0.627
2	C	0.809
3	H	0.209
4	H	0.209
5	H	0.209
6	F	-0.270
7	F	-0.270
8	F	-0.270

<r²>	92.475
(<r²>)^1/2	9.616

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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