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	hartrees
Energy at 0K	-375.425195
Energy at 298.15K	-375.429811
HF Energy	-375.425195
Nuclear repulsion energy	198.947553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	2977	0.01
2	A₁	1504	1426	58.67
3	A₁	1313	1245	206.94
4	A₁	825	782	2.31
5	A₁	574	544	27.32
6	A₂	257	244	0.00
7	E	3226	3057	1.49
7	E	3226	3057	1.48
8	E	1558	1476	0.66
8	E	1558	1476	0.66
9	E	1331	1261	217.97
9	E	1331	1261	217.92
10	E	1035	981	32.97
10	E	1035	981	32.99
11	E	523	495	2.98
11	E	523	495	2.98
12	E	347	329	0.65
12	E	347	329	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.498
C2	0.000	0.000	0.009
H3	0.000	-0.972	1.836
H4	0.842	0.486	1.836
H5	-0.842	0.486	1.836
F6	0.000	1.571	-0.539
F7	-1.361	-0.786	-0.539
F8	1.361	-0.786	-0.539

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4890	1.0292	1.0292	1.0292	2.5728	2.5728	2.5728
C2	1.4890		2.0695	2.0695	2.0695	1.6640	1.6640	1.6640
H3	1.0292	2.0695		1.6838	1.6838	3.4799	2.7437	2.7437
H4	1.0292	2.0695	1.6838		1.6838	2.7437	3.4799	2.7437
H5	1.0292	2.0695	1.6838	1.6838		2.7437	2.7437	3.4799
F6	2.5728	1.6640	3.4799	2.7437	2.7437		2.7211	2.7211
F7	2.5728	1.6640	2.7437	3.4799	2.7437	2.7211		2.7211
F8	2.5728	1.6640	2.7437	2.7437	3.4799	2.7211	2.7211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.241	C1	C2	F7	109.241
C1	C2	F8	109.241	C2	C1	H3	109.164
C2	C1	H4	109.164	C2	C1	H5	109.164
H3	C1	H4	109.777	H3	C1	H5	109.777
H4	C1	H5	109.777	F6	C2	F7	109.701
F6	C2	F8	109.701	F7	C2	F8	109.701

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

using model chemistry: wB97X-D/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	-0.724
2	C	0.844
3	H	0.257
4	H	0.257
5	H	0.257
6	F	-0.298
7	F	-0.298
8	F	-0.298

	x	y	z
x	2.933	0.000	0.000
y	0.000	2.932	-0.001
z	0.000	-0.001	2.774

<r²>	94.517
(<r²>)^1/2	9.722

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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