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	hartrees
Energy at 0K	-376.830667
Energy at 298.15K	-376.835357
HF Energy	-375.842761
Nuclear repulsion energy	202.456662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	2963	0.15
2	A₁	1458	1377	108.00
3	A₁	1324	1251	114.58
4	A₁	858	810	2.98
5	A₁	612	578	20.48
6	A₂	241	227	0.00
7	E	3246	3066	1.47
7	E	3246	3066	1.47
8	E	1511	1427	0.00
8	E	1511	1427	0.00
9	E	1292	1220	227.25
9	E	1292	1220	227.25
10	E	1003	947	31.52
10	E	1003	947	31.52
11	E	549	518	1.09
11	E	549	518	1.09
12	E	364	344	0.49
12	E	364	344	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.468
C2	0.000	0.000	-0.032
H3	0.000	-1.027	1.827
H4	0.890	0.514	1.827
H5	-0.890	0.514	1.827
F6	0.000	1.244	-0.522
F7	-1.077	-0.622	-0.522
F8	1.077	-0.622	-0.522

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5001	1.0881	1.0881	1.0881	2.3469	2.3469	2.3469
C2	1.5001		2.1237	2.1237	2.1237	1.3370	1.3370	1.3370
H3	1.0881	2.1237		1.7793	1.7793	3.2673	2.6157	2.6157
H4	1.0881	2.1237	1.7793		1.7793	2.6157	3.2673	2.6157
H5	1.0881	2.1237	1.7793	1.7793		2.6157	2.6157	3.2673
F6	2.3469	1.3370	3.2673	2.6157	2.6157		2.1546	2.1546
F7	2.3469	1.3370	2.6157	3.2673	2.6157	2.1546		2.1546
F8	2.3469	1.3370	2.6157	2.6157	3.2673	2.1546	2.1546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.503	C1	C2	F7	111.503
C1	C2	F8	111.503	C2	C1	H3	109.245
C2	C1	H4	109.245	C2	C1	H5	109.245
H3	C1	H4	109.697	H3	C1	H5	109.697
H4	C1	H5	109.697	F6	C2	F7	107.365
F6	C2	F8	107.365	F7	C2	F8	107.365

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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