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	hartrees
Energy at 0K	-375.361480
Energy at 298.15K	-375.366056
HF Energy	-375.361480
Nuclear repulsion energy	199.204921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2936	0.43
2	A₁	1493	1414	65.84
3	A₁	1337	1267	199.83
4	A₁	843	798	1.58
5	A₁	577	546	30.63
6	A₂	224	212	0.00
7	E	3179	3011	0.28
7	E	3179	3011	0.28
8	E	1548	1466	0.00
8	E	1548	1466	0.00
9	E	1361	1289	221.33
9	E	1361	1289	221.43
10	E	1040	985	19.56
10	E	1040	985	19.56
11	E	525	498	4.29
11	E	525	497	4.30
12	E	343	325	0.48
12	E	342	324	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.470
C2	0.000	0.000	-0.025
H3	0.000	-1.028	1.830
H4	0.890	0.514	1.830
H5	-0.890	0.514	1.830
F6	0.000	1.274	-0.524
F7	-1.104	-0.637	-0.524
F8	1.104	-0.637	-0.524

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4947	1.0890	1.0890	1.0890	2.3665	2.3665	2.3665
C2	1.4947		2.1209	2.1209	2.1209	1.3686	1.3686	1.3686
H3	1.0890	2.1209		1.7798	1.7798	3.2929	2.6297	2.6297
H4	1.0890	2.1209	1.7798		1.7798	2.6297	3.2929	2.6297
H5	1.0890	2.1209	1.7798	1.7798		2.6297	2.6297	3.2929
F6	2.3665	1.3686	3.2929	2.6297	2.6297		2.2071	2.2071
F7	2.3665	1.3686	2.6297	3.2929	2.6297	2.2071		2.2071
F8	2.3665	1.3686	2.6297	2.6297	3.2929	2.2071	2.2071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.404	C1	C2	F7	111.404
C1	C2	F8	111.404	C2	C1	H3	109.339
C2	C1	H4	109.339	C2	C1	H5	109.339
H3	C1	H4	109.603	H3	C1	H5	109.603
H4	C1	H5	109.603	F6	C2	F7	107.472
F6	C2	F8	107.472	F7	C2	F8	107.472

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

using model chemistry: M06-2X/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	-0.671
2	C	0.850
3	H	0.245
4	H	0.245
5	H	0.245
6	F	-0.305
7	F	-0.305
8	F	-0.305

	x	y	z
x	2.883	0.000	0.000
y	0.000	2.881	0.002
z	0.000	0.002	2.721

<r²>	94.480
(<r²>)^1/2	9.720

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

using model chemistry: M06-2X/3-21G*

States and conformations

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