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	hartrees
Energy at 0K	-376.612258
Energy at 298.15K	-376.616966
HF Energy	-375.818821
Nuclear repulsion energy	201.517080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	2952	0.33
2	A₁	1503	1410	111.93
3	A₁	1359	1275	130.25
4	A₁	864	811	4.70
5	A₁	613	576	25.49
6	A₂	247	232	0.00
7	E	3241	3041	3.57
7	E	3241	3041	3.57
8	E	1544	1448	0.06
8	E	1544	1448	0.06
9	E	1341	1258	244.92
9	E	1341	1258	244.92
10	E	1029	966	37.34
10	E	1029	966	37.34
11	E	547	514	1.88
11	E	547	514	1.88
12	E	371	348	0.61
12	E	371	348	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.499
C2	0.000	0.000	0.011
H3	0.000	-0.972	1.836
H4	0.842	0.486	1.836
H5	-0.842	0.486	1.836
F6	0.000	1.570	-0.540
F7	-1.360	-0.785	-0.540
F8	1.360	-0.785	-0.540

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4880	1.0288	1.0288	1.0288	2.5733	2.5733	2.5733
C2	1.4880		2.0677	2.0677	2.0677	1.6641	1.6641	1.6641
H3	1.0288	2.0677		1.6836	1.6836	3.4796	2.7437	2.7437
H4	1.0288	2.0677	1.6836		1.6836	2.7437	3.4796	2.7437
H5	1.0288	2.0677	1.6836	1.6836		2.7437	2.7437	3.4796
F6	2.5733	1.6641	3.4796	2.7437	2.7437		2.7199	2.7199
F7	2.5733	1.6641	2.7437	3.4796	2.7437	2.7199		2.7199
F8	2.5733	1.6641	2.7437	2.7437	3.4796	2.7199	2.7199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.324	C1	C2	F7	109.324
C1	C2	F8	109.324	C2	C1	H3	109.122
C2	C1	H4	109.122	C2	C1	H5	109.122
H3	C1	H4	109.818	H3	C1	H5	109.818
H4	C1	H5	109.818	F6	C2	F7	109.618
F6	C2	F8	109.618	F7	C2	F8	109.618

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

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

States and conformations

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