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	hartrees
Energy at 0K	-376.596073
Energy at 298.15K	-376.600790
HF Energy	-375.818564
Nuclear repulsion energy	201.297288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	2948	0.35
2	A₁	1502	1410	110.12
3	A₁	1357	1274	131.42
4	A₁	862	809	4.91
5	A₁	612	575	25.47
6	A₂	256	240	0.00
7	E	3235	3037	3.65
7	E	3235	3037	3.65
8	E	1544	1449	0.07
8	E	1544	1449	0.07
9	E	1339	1257	243.50
9	E	1339	1257	243.50
10	E	1029	966	38.49
10	E	1029	966	38.49
11	E	546	513	1.84
11	E	546	513	1.84
12	E	371	348	0.63
12	E	371	348	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.473
C2	0.000	0.000	-0.027
H3	0.000	-1.030	1.831
H4	0.892	0.515	1.831
H5	-0.892	0.515	1.831
F6	0.000	1.252	-0.525
F7	-1.085	-0.626	-0.525
F8	1.085	-0.626	-0.525

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4995	1.0909	1.0909	1.0909	2.3575	2.3575	2.3575
C2	1.4995		2.1245	2.1245	2.1245	1.3478	1.3478	1.3478
H3	1.0909	2.1245		1.7846	1.7846	3.2803	2.6247	2.6247
H4	1.0909	2.1245	1.7846		1.7846	2.6247	3.2803	2.6247
H5	1.0909	2.1245	1.7846	1.7846		2.6247	2.6247	3.2803
F6	2.3575	1.3478	3.2803	2.6247	2.6247		2.1694	2.1694
F7	2.3575	1.3478	2.6247	3.2803	2.6247	2.1694		2.1694
F8	2.3575	1.3478	2.6247	2.6247	3.2803	2.1694	2.1694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.672	C1	C2	F7	111.672
C1	C2	F8	111.672	C2	C1	H3	109.182
C2	C1	H4	109.182	C2	C1	H5	109.182
H3	C1	H4	109.759	H3	C1	H5	109.759
H4	C1	H5	109.759	F6	C2	F7	107.183
F6	C2	F8	107.183	F7	C2	F8	107.183

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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