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	hartrees
Energy at 0K	-373.746636
Energy at 298.15K	-373.751213
Nuclear repulsion energy	199.792682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3042	2992	0.28
2	A₁	1431	1407	88.84
3	A₁	1303	1282	177.64
4	A₁	833	820	2.05
5	A₁	565	556	23.80
6	A₂	279	275	0.00
7	E	3131	3079	0.59
7	E	3131	3079	0.59
8	E	1492	1467	0.00
8	E	1492	1467	0.00
9	E	1306	1285	218.03
9	E	1306	1285	218.00
10	E	1002	985	17.66
10	E	1002	985	17.67
11	E	513	504	2.02
11	E	513	504	2.02
12	E	330	325	0.63
12	E	330	325	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.455
C2	0.000	0.000	-0.027
H3	0.000	-1.035	1.825
H4	0.896	0.518	1.825
H5	-0.896	0.518	1.825
F6	0.000	1.272	-0.520
F7	-1.102	-0.636	-0.520
F8	1.102	-0.636	-0.520

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4817	1.0992	1.0992	1.0992	2.3496	2.3496	2.3496
C2	1.4817		2.1214	2.1214	2.1214	1.3647	1.3647	1.3647
H3	1.0992	2.1214		1.7927	1.7927	3.2901	2.6219	2.6219
H4	1.0992	2.1214	1.7927		1.7927	2.6219	3.2901	2.6219
H5	1.0992	2.1214	1.7927	1.7927		2.6219	2.6219	3.2901
F6	2.3496	1.3647	3.2901	2.6219	2.6219		2.2037	2.2037
F7	2.3496	1.3647	2.6219	3.2901	2.6219	2.2037		2.2037
F8	2.3496	1.3647	2.6219	2.6219	3.2901	2.2037	2.2037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.206	C1	C2	F7	111.206
C1	C2	F8	111.206	C2	C1	H3	109.677
C2	C1	H4	109.677	C2	C1	H5	109.677
H3	C1	H4	109.265	H3	C1	H5	109.265
H4	C1	H5	109.265	F6	C2	F7	107.682
F6	C2	F8	107.682	F7	C2	F8	107.682

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

using model chemistry: LSDA/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	-0.728
2	C	0.666
3	H	0.257
4	H	0.257
5	H	0.257
6	F	-0.236
7	F	-0.236
8	F	-0.236

<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/3-21G

States and conformations

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