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	hartrees
Energy at 0K	-375.433476
Energy at 298.15K	-375.437919
Nuclear repulsion energy	196.078638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3029	3012	0.61
2	A₁	1449	1441	29.97
3	A₁	1223	1217	195.05
4	A₁	772	768	2.11
5	A₁	537	534	20.07
6	A₂	261	260	0.00
7	E	3099	3082	6.79
7	E	3099	3082	6.81
8	E	1520	1512	0.56
8	E	1520	1512	0.55
9	E	1251	1245	169.62
9	E	1251	1245	169.57
10	E	977	971	48.52
10	E	977	971	48.53
11	E	491	488	1.84
11	E	491	488	1.84
12	E	322	321	0.31
12	E	322	321	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.484
C2	0.000	0.000	-0.028
H3	0.000	-1.035	1.851
H4	0.896	0.517	1.851
H5	-0.896	0.517	1.851
F6	0.000	1.299	-0.529
F7	-1.125	-0.650	-0.529
F8	1.125	-0.650	-0.529

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5119	1.0976	1.0976	1.0976	2.3966	2.3966	2.3966
C2	1.5119		2.1446	2.1446	2.1446	1.3930	1.3930	1.3930
H3	1.0976	2.1446		1.7920	1.7920	3.3338	2.6610	2.6610
H4	1.0976	2.1446	1.7920		1.7920	2.6610	3.3338	2.6610
H5	1.0976	2.1446	1.7920	1.7920		2.6610	2.6610	3.3338
F6	2.3966	1.3930	3.3338	2.6610	2.6610		2.2506	2.2506
F7	2.3966	1.3930	2.6610	3.3338	2.6610	2.2506		2.2506
F8	2.3966	1.3930	2.6610	2.6610	3.3338	2.2506	2.2506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.118	C1	C2	F7	111.118
C1	C2	F8	111.118	C2	C1	H3	109.515
C2	C1	H4	109.515	C2	C1	H5	109.515
H3	C1	H4	109.428	H3	C1	H5	109.428
H4	C1	H5	109.428	F6	C2	F7	107.776
F6	C2	F8	107.776	F7	C2	F8	107.776

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

using model chemistry: BLYP/3-21G

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	-0.610
2	C	0.704
3	H	0.217
4	H	0.217
5	H	0.217
6	F	-0.248
7	F	-0.248
8	F	-0.248

<r²>	96.697
(<r²>)^1/2	9.833

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

using model chemistry: BLYP/3-21G

States and conformations

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