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	hartrees
Energy at 0K	-85.139024
Energy at 298.15K	-85.143652
HF Energy	-84.352682
Nuclear repulsion energy	113.871628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2963	0.94
2	A₁	1475	1405	94.59
3	A₁	1312	1250	145.58
4	A₁	829	790	7.34
5	A₁	597	569	23.47
6	A₂	241	230	0.00
7	E	3226	3074	4.63
7	E	3226	3074	4.63
8	E	1523	1452	0.81
8	E	1523	1452	0.81
9	E	1258	1198	243.76
9	E	1258	1198	243.76
10	E	992	945	75.03
10	E	992	945	75.03
11	E	533	508	0.99
11	E	533	508	0.99
12	E	361	344	0.55
12	E	361	344	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.482
C2	0.000	0.000	-0.030
H3	0.000	-1.032	1.835
H4	0.894	0.516	1.835
H5	-0.894	0.516	1.835
F6	0.000	1.264	-0.539
F7	-1.094	-0.632	-0.539
F8	1.094	-0.632	-0.539

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5122	1.0910	1.0910	1.0910	2.3838	2.3838	2.3838
C2	1.5122		2.1319	2.1319	2.1319	1.3623	1.3623	1.3623
H3	1.0910	2.1319		1.7880	1.7880	3.3028	2.6449	2.6449
H4	1.0910	2.1319	1.7880		1.7880	2.6449	3.3028	2.6449
H5	1.0910	2.1319	1.7880	1.7880		2.6449	2.6449	3.3028
F6	2.3838	1.3623	3.3028	2.6449	2.6449		2.1887	2.1887
F7	2.3838	1.3623	2.6449	3.3028	2.6449	2.1887		2.1887
F8	2.3838	1.3623	2.6449	2.6449	3.3028	2.1887	2.1887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.942	C1	C2	F7	111.942
C1	C2	F8	111.942	C2	C1	H3	108.880
C2	C1	H4	108.880	C2	C1	H5	108.880
H3	C1	H4	110.056	H3	C1	H5	110.056
H4	C1	H5	110.056	F6	C2	F7	106.892
F6	C2	F8	106.892	F7	C2	F8	106.892

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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