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	hartrees
Energy at 0K	-376.893594
Energy at 298.15K	-376.898318
HF Energy	-375.917751
Nuclear repulsion energy	201.717630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	2958	0.46
2	A₁	1481	1403	121.91
3	A₁	1331	1261	148.91
4	A₁	851	806	6.54
5	A₁	615	582	24.41
6	A₂	252	239	0.00
7	E	3228	3058	3.34
7	E	3228	3058	3.34
8	E	1525	1444	0.55
8	E	1525	1444	0.55
9	E	1286	1218	255.44
9	E	1286	1218	255.44
10	E	1004	951	56.71
10	E	1004	951	56.71
11	E	551	521	1.23
11	E	551	521	1.23
12	E	373	354	0.54
12	E	373	354	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.469
C2	0.000	0.000	-0.028
H3	0.000	-1.027	1.829
H4	0.890	0.514	1.829
H5	-0.890	0.514	1.829
F6	0.000	1.250	-0.523
F7	-1.083	-0.625	-0.523
F8	1.083	-0.625	-0.523

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4967	1.0887	1.0887	1.0887	2.3517	2.3517	2.3517
C2	1.4967		2.1226	2.1226	2.1226	1.3447	1.3447	1.3447
H3	1.0887	2.1226		1.7791	1.7791	3.2743	2.6209	2.6209
H4	1.0887	2.1226	1.7791		1.7791	2.6209	3.2743	2.6209
H5	1.0887	2.1226	1.7791	1.7791		2.6209	2.6209	3.2743
F6	2.3517	1.3447	3.2743	2.6209	2.6209		2.1653	2.1653
F7	2.3517	1.3447	2.6209	3.2743	2.6209	2.1653		2.1653
F8	2.3517	1.3447	2.6209	2.6209	3.2743	2.1653	2.1653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.609	C1	C2	F7	111.609
C1	C2	F8	111.609	C2	C1	H3	109.355
C2	C1	H4	109.355	C2	C1	H5	109.355
H3	C1	H4	109.587	H3	C1	H5	109.587
H4	C1	H5	109.587	F6	C2	F7	107.251
F6	C2	F8	107.251	F7	C2	F8	107.251

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3CF3 (Ethane, 1,1,1-trifluoro-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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