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	hartrees
Energy at 0K	-376.628351
Energy at 298.15K	-376.633059
HF Energy	-375.823118
Nuclear repulsion energy	201.011886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	2962	0.41
2	A₁	1496	1398	95.46
3	A₁	1342	1254	139.40
4	A₁	851	795	5.31
5	A₁	606	566	22.95
6	A₂	261	244	0.00
7	E	3282	3067	3.36
7	E	3282	3067	3.36
8	E	1548	1446	0.06
8	E	1548	1446	0.06
9	E	1308	1222	231.16
9	E	1308	1222	231.16
10	E	1018	951	48.11
10	E	1018	951	48.11
11	E	540	504	1.46
11	E	540	504	1.46
12	E	368	344	0.53
12	E	368	344	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.469
C2	0.000	0.000	-0.026
H3	0.000	-1.024	1.826
H4	0.887	0.512	1.826
H5	-0.887	0.512	1.826
F6	0.000	1.257	-0.524
F7	-1.089	-0.629	-0.524
F8	1.089	-0.629	-0.524

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4953	1.0845	1.0845	1.0845	2.3564	2.3564	2.3564
C2	1.4953		2.1163	2.1163	2.1163	1.3522	1.3522	1.3522
H3	1.0845	2.1163		1.7739	1.7739	3.2751	2.6197	2.6197
H4	1.0845	2.1163	1.7739		1.7739	2.6197	3.2751	2.6197
H5	1.0845	2.1163	1.7739	1.7739		2.6197	2.6197	3.2751
F6	2.3564	1.3522	3.2751	2.6197	2.6197		2.1778	2.1778
F7	2.3564	1.3522	2.6197	3.2751	2.6197	2.1778		2.1778
F8	2.3564	1.3522	2.6197	2.6197	3.2751	2.1778	2.1778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.593	C1	C2	F7	111.593
C1	C2	F8	111.593	C2	C1	H3	109.200
C2	C1	H4	109.200	C2	C1	H5	109.200
H3	C1	H4	109.741	H3	C1	H5	109.741
H4	C1	H5	109.741	F6	C2	F7	107.268
F6	C2	F8	107.268	F7	C2	F8	107.268

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

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

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