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	hartrees
Energy at 0K	-376.295497
Energy at 298.15K	-376.299826
HF Energy	-375.775973
Nuclear repulsion energy	192.966527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	2959	1.42
2	A₁	1483	1428	41.74
3	A₁	1266	1220	160.20
4	A₁	746	718	14.70
5	A₁	538	518	32.46
6	A₂	210	202	0.00
7	E	3193	3075	4.85
7	E	3193	3075	4.85
8	E	1526	1470	6.96
8	E	1526	1470	6.96
9	E	1216	1171	154.27
9	E	1216	1171	154.27
10	E	926	891	123.88
10	E	926	891	123.88
11	E	480	462	2.03
11	E	480	462	2.03
12	E	334	322	0.90
12	E	334	322	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.520
C2	0.000	0.000	0.001
H3	0.000	-1.039	1.879
H4	0.900	0.519	1.879
H5	-0.900	0.519	1.879
F6	0.000	1.315	-0.547
F7	-1.139	-0.657	-0.547
F8	1.139	-0.657	-0.547

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5193	1.0993	1.0993	1.0993	2.4495	2.4495	2.4495
C2	1.5193		2.1468	2.1468	2.1468	1.4242	1.4242	1.4242
H3	1.0993	2.1468		1.7994	1.7994	3.3802	2.7070	2.7070
H4	1.0993	2.1468	1.7994		1.7994	2.7070	3.3802	2.7070
H5	1.0993	2.1468	1.7994	1.7994		2.7070	2.7070	3.3802
F6	2.4495	1.4242	3.3802	2.7070	2.7070		2.2772	2.2772
F7	2.4495	1.4242	2.7070	3.3802	2.7070	2.2772		2.2772
F8	2.4495	1.4242	2.7070	2.7070	3.3802	2.2772	2.2772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	112.608	C1	C2	F7	112.608
C1	C2	F8	112.608	C2	C1	H3	109.079
C2	C1	H4	109.079	C2	C1	H5	109.079
H3	C1	H4	109.861	H3	C1	H5	109.861
H4	C1	H5	109.860	F6	C2	F7	106.160
F6	C2	F8	106.160	F7	C2	F8	106.160

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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