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	hartrees
Energy at 0K	-377.567139
Energy at 298.15K	-377.571822
HF Energy	-377.567139
Nuclear repulsion energy	201.702386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2956	0.63
2	A₁	1445	1382	115.89
3	A₁	1302	1245	161.99
4	A₁	843	806	5.50
5	A₁	607	580	23.70
6	A₂	243	232	0.00
7	E	3184	3046	4.91
7	E	3184	3046	4.91
8	E	1489	1424	0.46
8	E	1489	1424	0.45
9	E	1255	1201	263.54
9	E	1255	1201	263.58
10	E	982	939	59.80
10	E	982	939	59.82
11	E	545	521	0.91
11	E	545	521	0.91
12	E	368	352	0.62
12	E	368	352	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.500
C2	0.000	0.000	0.013
H3	0.000	-0.972	1.836
H4	0.842	0.486	1.836
H5	-0.842	0.486	1.836
F6	0.000	1.569	-0.540
F7	-1.359	-0.785	-0.540
F8	1.359	-0.785	-0.540

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4867	1.0283	1.0283	1.0283	2.5742	2.5742	2.5742
C2	1.4867		2.0658	2.0658	2.0658	1.6642	1.6642	1.6642
H3	1.0283	2.0658		1.6831	1.6831	3.4794	2.7443	2.7443
H4	1.0283	2.0658	1.6831		1.6831	2.7443	3.4794	2.7443
H5	1.0283	2.0658	1.6831	1.6831		2.7443	2.7443	3.4794
F6	2.5742	1.6642	3.4794	2.7443	2.7443		2.7181	2.7181
F7	2.5742	1.6642	2.7443	3.4794	2.7443	2.7181		2.7181
F8	2.5742	1.6642	2.7443	2.7443	3.4794	2.7181	2.7181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.437	C1	C2	F7	109.437
C1	C2	F8	109.437	C2	C1	H3	109.084
C2	C1	H4	109.084	C2	C1	H5	109.084
H3	C1	H4	109.855	H3	C1	H5	109.855
H4	C1	H5	109.855	F6	C2	F7	109.505
F6	C2	F8	109.505	F7	C2	F8	109.505

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

using model chemistry: wB97X-D/6-311G**

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	-0.388
2	C	0.573
3	H	0.148
4	H	0.148
5	H	0.148
6	F	-0.210
7	F	-0.210
8	F	-0.210

<r²>	92.797
(<r²>)^1/2	9.633

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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