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	hartrees
Energy at 0K	-377.122452
Energy at 298.15K	-377.127195
HF Energy	-375.967621
Nuclear repulsion energy	202.582938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	2977	0.24
2	A₁	1459	1385	123.72
3	A₁	1322	1255	118.46
4	A₁	857	813	4.86
5	A₁	617	585	21.39
6	A₂	257	244	0.00
7	E	3227	3064	1.77
7	E	3227	3064	1.77
8	E	1514	1437	0.15
8	E	1514	1437	0.15
9	E	1268	1204	245.61
9	E	1268	1204	245.61
10	E	995	945	45.48
10	E	995	945	45.48
11	E	552	524	0.91
11	E	552	524	0.91
12	E	372	353	0.56
12	E	372	353	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.497
C2	0.000	0.000	0.013
H3	0.000	-0.971	1.832
H4	0.841	0.485	1.832
H5	-0.841	0.485	1.832
F6	0.000	1.569	-0.539
F7	-1.359	-0.785	-0.539
F8	1.359	-0.785	-0.539

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4839	1.0266	1.0266	1.0266	2.5710	2.5710	2.5710
C2	1.4839		2.0611	2.0611	2.0611	1.6638	1.6638	1.6638
H3	1.0266	2.0611		1.6811	1.6811	3.4746	2.7392	2.7392
H4	1.0266	2.0611	1.6811		1.6811	2.7392	3.4746	2.7392
H5	1.0266	2.0611	1.6811	1.6811		2.7392	2.7392	3.4746
F6	2.5710	1.6638	3.4746	2.7392	2.7392		2.7181	2.7181
F7	2.5710	1.6638	2.7392	3.4746	2.7392	2.7181		2.7181
F8	2.5710	1.6638	2.7392	2.7392	3.4746	2.7181	2.7181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.401	C1	C2	F7	109.401
C1	C2	F8	109.401	C2	C1	H3	109.015
C2	C1	H4	109.015	C2	C1	H5	109.015
H3	C1	H4	109.924	H3	C1	H5	109.924
H4	C1	H5	109.924	F6	C2	F7	109.541
F6	C2	F8	109.541	F7	C2	F8	109.541

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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