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	hartrees
Energy at 0K	-377.245458
Energy at 298.15K	-377.250074
HF Energy	-377.245458
Nuclear repulsion energy	201.143959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2963	0.49
2	A₁	1442	1377	111.11
3	A₁	1298	1240	138.19
4	A₁	841	803	6.14
5	A₁	598	571	22.78
6	A₂	234	223	0.00
7	E	3203	3058	2.11
7	E	3203	3058	2.11
8	E	1485	1418	0.44
8	E	1485	1418	0.44
9	E	1242	1186	272.87
9	E	1242	1186	272.87
10	E	977	933	57.15
10	E	977	933	57.16
11	E	534	510	0.78
11	E	534	510	0.78
12	E	362	346	0.81
12	E	362	346	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.475
C2	0.000	0.000	-0.023
H3	0.000	-1.029	1.836
H4	0.892	0.515	1.836
H5	-0.892	0.515	1.836
F6	0.000	1.252	-0.527
F7	-1.084	-0.626	-0.527
F8	1.084	-0.626	-0.527

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4983	1.0909	1.0909	1.0909	2.3611	2.3611	2.3611
C2	1.4983		2.1254	2.1254	2.1254	1.3496	1.3496	1.3496
H3	1.0909	2.1254		1.7830	1.7830	3.2847	2.6309	2.6309
H4	1.0909	2.1254	1.7830		1.7830	2.6309	3.2847	2.6309
H5	1.0909	2.1254	1.7830	1.7830		2.6309	2.6309	3.2847
F6	2.3611	1.3496	3.2847	2.6309	2.6309		2.1689	2.1689
F7	2.3611	1.3496	2.6309	3.2847	2.6309	2.1689		2.1689
F8	2.3611	1.3496	2.6309	2.6309	3.2847	2.1689	2.1689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.901	C1	C2	F7	111.901
C1	C2	F8	111.901	C2	C1	H3	109.333
C2	C1	H4	109.333	C2	C1	H5	109.333
H3	C1	H4	109.609	H3	C1	H5	109.609
H4	C1	H5	109.609	F6	C2	F7	106.936
F6	C2	F8	106.936	F7	C2	F8	106.936

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.523
2	C	0.802
3	H	0.204
4	H	0.204
5	H	0.204
6	F	-0.297
7	F	-0.297
8	F	-0.297

	x	y	z
x	4.024	0.000	0.000
y	0.000	4.024	-0.000
z	0.000	-0.000	4.107

<r²>	93.441
(<r²>)^1/2	9.666

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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