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	hartrees
Energy at 0K	-377.526199
Energy at 298.15K	-377.530716
HF Energy	-377.526199
Nuclear repulsion energy	199.656898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3020	2974	1.43
2	A₁	1394	1373	55.05
3	A₁	1234	1215	173.12
4	A₁	796	784	5.97
5	A₁	580	571	17.03
6	A₂	221	218	0.00
7	E	3105	3058	5.67
7	E	3105	3058	5.67
8	E	1456	1434	0.54
8	E	1456	1434	0.54
9	E	1167	1150	204.86
9	E	1167	1150	204.83
10	E	929	915	98.34
10	E	929	915	98.31
11	E	520	512	0.03
11	E	520	512	0.03
12	E	354	349	0.73
12	E	354	349	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.485
C2	0.000	0.000	-0.023
H3	0.000	-1.030	1.845
H4	0.892	0.515	1.845
H5	-0.892	0.515	1.845
F6	0.000	1.263	-0.530
F7	-1.094	-0.632	-0.530
F8	1.094	-0.632	-0.530

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5077	1.0914	1.0914	1.0914	2.3777	2.3777	2.3777
C2	1.5077		2.1335	2.1335	2.1335	1.3611	1.3611	1.3611
H3	1.0914	2.1335		1.7842	1.7842	3.3016	2.6451	2.6451
H4	1.0914	2.1335	1.7842		1.7842	2.6451	3.3016	2.6451
H5	1.0914	2.1335	1.7842	1.7842		2.6451	2.6451	3.3016
F6	2.3777	1.3611	3.3016	2.6451	2.6451		2.1880	2.1880
F7	2.3777	1.3611	2.6451	3.3016	2.6451	2.1880		2.1880
F8	2.3777	1.3611	2.6451	2.6451	3.3016	2.1880	2.1880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.855	C1	C2	F7	111.855
C1	C2	F8	111.855	C2	C1	H3	109.300
C2	C1	H4	109.300	C2	C1	H5	109.300
H3	C1	H4	109.642	H3	C1	H5	109.642
H4	C1	H5	109.642	F6	C2	F7	106.986
F6	C2	F8	106.986	F7	C2	F8	106.986

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.599
2	C	1.181
3	H	0.162
4	H	0.162
5	H	0.162
6	F	-0.356
7	F	-0.356
8	F	-0.356

	x	y	z
x	4.580	0.000	0.000
y	0.000	4.580	-0.000
z	0.000	-0.000	4.858

<r²>	94.516
(<r²>)^1/2	9.722

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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