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	hartrees
Energy at 0K	-372.237273
Energy at 298.15K	-372.241198
Nuclear repulsion energy	192.581319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3315	2959	0.71
2	A₁	1525	1361	6.42
3	A₁	1220	1089	110.00
4	A₁	813	726	1.27
5	A₁	527	470	11.22
6	A₂	130	116	0.00
7	E	3494	3118	0.01
7	E	3494	3118	0.01
8	E	1657	1479	1.05
8	E	1657	1479	1.05
9	E	1345	1200	125.70
9	E	1345	1200	125.70
10	E	1013	904	5.78
10	E	1013	904	5.78
11	E	475	424	1.84
11	E	475	424	1.84
12	E	320	285	0.27
12	E	320	285	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.549
C2	0.000	0.000	-0.046
H3	0.000	-1.037	1.918
H4	0.898	0.518	1.918
H5	-0.898	0.518	1.918
F6	0.000	1.313	-0.547
F7	-1.137	-0.657	-0.547
F8	1.137	-0.657	-0.547

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5949	1.1002	1.1002	1.1002	2.4738	2.4738	2.4738
C2	1.5949		2.2203	2.2203	2.2203	1.4056	1.4056	1.4056
H3	1.1002	2.2203		1.7955	1.7955	3.4056	2.7413	2.7413
H4	1.1002	2.2203	1.7955		1.7955	2.7413	3.4056	2.7413
H5	1.1002	2.2203	1.7955	1.7955		2.7413	2.7413	3.4056
F6	2.4738	1.4056	3.4056	2.7413	2.7413		2.2742	2.2742
F7	2.4738	1.4056	2.7413	3.4056	2.7413	2.2742		2.2742
F8	2.4738	1.4056	2.7413	2.7413	3.4056	2.2742	2.2742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.913	C1	C2	F7	110.913
C1	C2	F8	110.913	C2	C1	H3	109.575
C2	C1	H4	109.575	C2	C1	H5	109.575
H3	C1	H4	109.367	H3	C1	H5	109.367
H4	C1	H5	109.367	F6	C2	F7	107.992
F6	C2	F8	107.992	F7	C2	F8	107.992

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

using model chemistry: B3LYP/STO-3G

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	-0.249
2	C	0.286
3	H	0.090
4	H	0.090
5	H	0.090
6	F	-0.102
7	F	-0.102
8	F	-0.102

<r²>	98.457
(<r²>)^1/2	9.923

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

using model chemistry: B3LYP/STO-3G

States and conformations

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