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	hartrees
Energy at 0K	-375.793114
Energy at 298.15K	-375.797655
Nuclear repulsion energy	201.967396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3012	2978	0.00
2	A₁	1377	1361	228.61
3	A₁	1253	1239	47.58
4	A₁	845	836	4.87
5	A₁	594	587	21.38
6	A₂	222	219	0.00
7	E	3119	3085	0.21
7	E	3119	3085	0.21
8	E	1382	1366	1.07
8	E	1382	1366	1.07
9	E	1233	1219	268.99
9	E	1233	1219	269.04
10	E	932	922	23.13
10	E	932	922	23.12
11	E	528	522	0.76
11	E	528	522	0.76
12	E	349	345	0.68
12	E	349	345	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.462
C2	0.000	0.000	-0.026
H3	0.000	-1.043	1.832
H4	0.903	0.521	1.832
H5	-0.903	0.521	1.832
F6	0.000	1.247	-0.523
F7	-1.080	-0.624	-0.523
F8	1.080	-0.624	-0.523

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4873	1.1063	1.1063	1.1063	2.3438	2.3438	2.3438
C2	1.4873		2.1299	2.1299	2.1299	1.3426	1.3426	1.3426
H3	1.1063	2.1299		1.8059	1.8059	3.2842	2.6239	2.6239
H4	1.1063	2.1299	1.8059		1.8059	2.6239	3.2842	2.6239
H5	1.1063	2.1299	1.8059	1.8059		2.6239	2.6239	3.2842
F6	2.3438	1.3426	3.2842	2.6239	2.6239		2.1602	2.1602
F7	2.3438	1.3426	2.6239	3.2842	2.6239	2.1602		2.1602
F8	2.3438	1.3426	2.6239	2.6239	3.2842	2.1602	2.1602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.730	C1	C2	F7	111.730
C1	C2	F8	111.730	C2	C1	H3	109.534
C2	C1	H4	109.534	C2	C1	H5	109.534
H3	C1	H4	109.408	H3	C1	H5	109.408
H4	C1	H5	109.408	F6	C2	F7	107.121
F6	C2	F8	107.121	F7	C2	F8	107.121

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

using model chemistry: LSDA/cc-pVDZ

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	-0.188
2	C	0.243
3	H	0.099
4	H	0.099
5	H	0.099
6	F	-0.117
7	F	-0.117
8	F	-0.117

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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