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	hartrees
Energy at 0K	-377.390159
Energy at 298.15K	-377.394640
HF Energy	-377.390159
Nuclear repulsion energy	198.805126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3030	2978	1.94
2	A₁	1402	1378	62.07
3	A₁	1239	1217	176.25
4	A₁	791	777	7.57
5	A₁	573	564	18.70
6	A₂	226	223	0.00
7	E	3125	3071	5.22
7	E	3125	3071	5.23
8	E	1462	1437	0.88
8	E	1462	1437	0.88
9	E	1175	1155	230.21
9	E	1175	1155	230.32
10	E	932	916	98.61
10	E	932	916	98.69
11	E	512	503	0.12
11	E	512	503	0.12
12	E	351	345	0.77
12	E	351	345	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.489
C2	0.000	0.000	-0.021
H3	0.000	-1.033	1.851
H4	0.895	0.517	1.851
H5	-0.895	0.517	1.851
F6	0.000	1.269	-0.532
F7	-1.099	-0.635	-0.532
F8	1.099	-0.635	-0.532

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5103	1.0949	1.0949	1.0949	2.3865	2.3865	2.3865
C2	1.5103		2.1387	2.1387	2.1387	1.3681	1.3681	1.3681
H3	1.0949	2.1387		1.7896	1.7896	3.3138	2.6546	2.6546
H4	1.0949	2.1387	1.7896		1.7896	2.6546	3.3138	2.6546
H5	1.0949	2.1387	1.7896	1.7896		2.6546	2.6546	3.3138
F6	2.3865	1.3681	3.3138	2.6546	2.6546		2.1984	2.1984
F7	2.3865	1.3681	2.6546	3.3138	2.6546	2.1984		2.1984
F8	2.3865	1.3681	2.6546	2.6546	3.3138	2.1984	2.1984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.609	C1	C2	F7	109.609
C1	C2	F8	109.609	C2	C1	H3	109.049
C2	C1	H4	109.049	C2	C1	H5	109.049
H3	C1	H4	109.890	H3	C1	H5	109.890
H4	C1	H5	109.890	F6	C2	F7	109.334
F6	C2	F8	109.334	F7	C2	F8	109.333

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

using model chemistry: B97D3/6-31+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	-0.481
2	C	0.760
3	H	0.192
4	H	0.192
5	H	0.192
6	F	-0.285
7	F	-0.285
8	F	-0.285

<r²>	95.234
(<r²>)^1/2	9.759

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

using model chemistry: B97D3/6-31+G**

States and conformations

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