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	hartrees
Energy at 0K	-376.666026
Energy at 298.15K	-376.670735
HF Energy	-375.837498
Nuclear repulsion energy	201.153777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	2950	0.83
2	A₁	1498	1396	87.63
3	A₁	1344	1252	141.34
4	A₁	852	794	6.32
5	A₁	607	566	26.31
6	A₂	250	233	0.00
7	E	3271	3047	3.23
7	E	3271	3047	3.23
8	E	1541	1435	0.34
8	E	1541	1435	0.34
9	E	1296	1207	254.58
9	E	1296	1207	254.59
10	E	1019	950	57.19
10	E	1019	950	57.19
11	E	542	505	1.79
11	E	542	505	1.79
12	E	371	346	0.61
12	E	371	346	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.502
C2	0.000	0.000	0.014
H3	0.000	-0.972	1.838
H4	0.841	0.486	1.838
H5	-0.841	0.486	1.838
F6	0.000	1.569	-0.541
F7	-1.359	-0.784	-0.541
F8	1.359	-0.784	-0.541

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4882	1.0279	1.0279	1.0279	2.5761	2.5761	2.5761
C2	1.4882		2.0665	2.0665	2.0665	1.6641	1.6641	1.6641
H3	1.0279	2.0665		1.6828	1.6828	3.4804	2.7460	2.7460
H4	1.0279	2.0665	1.6828		1.6828	2.7460	3.4804	2.7460
H5	1.0279	2.0665	1.6828	1.6828		2.7460	2.7460	3.4804
F6	2.5761	1.6641	3.4804	2.7460	2.7460		2.7172	2.7172
F7	2.5761	1.6641	2.7460	3.4804	2.7460	2.7172		2.7172
F8	2.5761	1.6641	2.7460	2.7460	3.4804	2.7172	2.7172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.490	C1	C2	F7	109.490
C1	C2	F8	109.490	C2	C1	H3	109.060
C2	C1	H4	109.060	C2	C1	H5	109.060
H3	C1	H4	109.880	H3	C1	H5	109.880
H4	C1	H5	109.880	F6	C2	F7	109.453
F6	C2	F8	109.453	F7	C2	F8	109.453

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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