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	hartrees
Energy at 0K	-377.446930
Energy at 298.15K	-377.451523
Nuclear repulsion energy	200.678171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2968	0.66
2	A₁	1436	1378	96.29
3	A₁	1288	1237	150.34
4	A₁	831	798	6.02
5	A₁	593	570	21.99
6	A₂	232	223	0.00
7	E	3190	3062	2.49
7	E	3190	3062	2.49
8	E	1484	1425	0.60
8	E	1484	1425	0.60
9	E	1230	1181	264.88
9	E	1230	1181	264.85
10	E	971	932	63.51
10	E	971	932	63.51
11	E	530	509	0.63
11	E	530	509	0.63
12	E	360	345	0.82
12	E	360	345	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.479
C2	0.000	0.000	-0.023
H3	0.000	-1.029	1.840
H4	0.892	0.515	1.840
H5	-0.892	0.515	1.840
F6	0.000	1.255	-0.528
F7	-1.087	-0.628	-0.528
F8	1.087	-0.628	-0.528

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5014	1.0912	1.0912	1.0912	2.3669	2.3669	2.3669
C2	1.5014		2.1288	2.1288	2.1288	1.3531	1.3531	1.3531
H3	1.0912	2.1288		1.7831	1.7831	3.2908	2.6368	2.6368
H4	1.0912	2.1288	1.7831		1.7831	2.6368	3.2908	2.6368
H5	1.0912	2.1288	1.7831	1.7831		2.6368	2.6368	3.2908
F6	2.3669	1.3531	3.2908	2.6368	2.6368		2.1742	2.1742
F7	2.3669	1.3531	2.6368	3.2908	2.6368	2.1742		2.1742
F8	2.3669	1.3531	2.6368	2.6368	3.2908	2.1742	2.1742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.918	C1	C2	F7	111.918
C1	C2	F8	111.918	C2	C1	H3	109.368
C2	C1	H4	109.368	C2	C1	H5	109.368
H3	C1	H4	109.574	H3	C1	H5	109.574
H4	C1	H5	109.574	F6	C2	F7	106.917
F6	C2	F8	106.917	F7	C2	F8	106.917

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

using model chemistry: B3PW91/6-31+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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Number	Element	Mulliken
1	C	-0.509
2	C	0.780
3	H	0.202
4	H	0.202
5	H	0.202
6	F	-0.292
7	F	-0.292
8	F	-0.292

<r²>	93.760
(<r²>)^1/2	9.683

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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