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	hartrees
Energy at 0K	-375.809791
Energy at 298.15K	-375.814319
Nuclear repulsion energy	201.509967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3019	2974	0.01
2	A₁	1385	1364	180.91
3	A₁	1264	1245	80.03
4	A₁	838	825	6.48
5	A₁	588	579	21.56
6	A₂	231	227	0.00
7	E	3122	3075	0.10
7	E	3122	3075	0.10
8	E	1415	1394	0.36
8	E	1415	1394	0.36
9	E	1205	1187	286.16
9	E	1205	1187	286.20
10	E	937	923	41.46
10	E	937	923	41.45
11	E	520	512	0.60
11	E	520	512	0.60
12	E	351	346	0.95
12	E	351	346	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.466
C2	0.000	0.000	-0.020
H3	0.000	-1.038	1.831
H4	0.899	0.519	1.831
H5	-0.899	0.519	1.831
F6	0.000	1.251	-0.525
F7	-1.083	-0.625	-0.525
F8	1.083	-0.625	-0.525

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4860	1.1000	1.1000	1.1000	2.3504	2.3504	2.3504
C2	1.4860		2.1221	2.1221	2.1221	1.3483	1.3483	1.3483
H3	1.1000	2.1221		1.7971	1.7971	3.2837	2.6249	2.6249
H4	1.1000	2.1221	1.7971		1.7971	2.6249	3.2837	2.6249
H5	1.1000	2.1221	1.7971	1.7971		2.6249	2.6249	3.2837
F6	2.3504	1.3483	3.2837	2.6249	2.6249		2.1660	2.1660
F7	2.3504	1.3483	2.6249	3.2837	2.6249	2.1660		2.1660
F8	2.3504	1.3483	2.6249	2.6249	3.2837	2.1660	2.1660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.953	C1	C2	F7	111.953
C1	C2	F8	111.953	C2	C1	H3	109.390
C2	C1	H4	109.390	C2	C1	H5	109.390
H3	C1	H4	109.552	H3	C1	H5	109.552
H4	C1	H5	109.552	F6	C2	F7	106.880
F6	C2	F8	106.880	F7	C2	F8	106.880

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

using model chemistry: LSDA/6-31+G**

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	-0.605
2	C	0.689
3	H	0.223
4	H	0.223
5	H	0.223
6	F	-0.251
7	F	-0.251
8	F	-0.251

	x	y	z
x	4.235	0.000	0.000
y	0.000	4.235	-0.000
z	0.000	-0.000	4.355

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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