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	hartrees
Energy at 0K	-370.415001
Energy at 298.15K	-370.418921
Nuclear repulsion energy	193.959780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	2953	2.30
2	A₁	1473	1319	16.05
3	A₁	1212	1085	119.32
4	A₁	823	737	2.32
5	A₁	533	478	8.28
6	A₂	134	120	0.00
7	E	3478	3114	1.06
7	E	3478	3114	1.06
8	E	1617	1448	1.73
8	E	1617	1448	1.73
9	E	1350	1209	154.07
9	E	1350	1209	154.07
10	E	995	891	2.58
10	E	995	891	2.58
11	E	479	429	0.98
11	E	479	429	0.98
12	E	315	282	0.38
12	E	315	282	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.533
C2	0.000	0.000	-0.048
H3	0.000	-1.036	1.902
H4	0.897	0.518	1.902
H5	-0.897	0.518	1.902
F6	0.000	1.305	-0.541
F7	-1.130	-0.653	-0.541
F8	1.130	-0.653	-0.541

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5811	1.1000	1.1000	1.1000	2.4503	2.4503	2.4503
C2	1.5811		2.2088	2.2088	2.2088	1.3950	1.3950	1.3950
H3	1.1000	2.2088		1.7945	1.7945	3.3840	2.7193	2.7193
H4	1.1000	2.2088	1.7945		1.7945	2.7193	3.3840	2.7193
H5	1.1000	2.2088	1.7945	1.7945		2.7193	2.7193	3.3840
F6	2.4503	1.3950	3.3840	2.7193	2.7193		2.2605	2.2605
F7	2.4503	1.3950	2.7193	3.3840	2.7193	2.2605		2.2605
F8	2.4503	1.3950	2.7193	2.7193	3.3840	2.2605	2.2605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.681	C1	C2	F7	110.681
C1	C2	F8	110.681	C2	C1	H3	109.633
C2	C1	H4	109.633	C2	C1	H5	109.633
H3	C1	H4	109.309	H3	C1	H5	109.309
H4	C1	H5	109.309	F6	C2	F7	108.235
F6	C2	F8	108.235	F7	C2	F8	108.235

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

using model chemistry: LSDA/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	-0.308
2	C	0.226
3	H	0.107
4	H	0.107
5	H	0.107
6	F	-0.080
7	F	-0.080
8	F	-0.080

<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/STO-3G

States and conformations

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