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	hartrees
Energy at 0K	-377.525917
Energy at 298.15K	-377.530517
Nuclear repulsion energy	201.022827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	2968	0.45
2	A₁	1425	1365	116.73
3	A₁	1288	1234	114.02
4	A₁	835	800	6.85
5	A₁	596	571	22.19
6	A₂	223	214	0.00
7	E	3200	3067	3.07
7	E	3200	3067	3.07
8	E	1460	1399	0.10
8	E	1460	1399	0.10
9	E	1220	1169	245.15
9	E	1220	1169	245.17
10	E	966	925	56.51
10	E	966	925	56.49
11	E	531	509	0.49
11	E	531	509	0.49
12	E	359	344	0.79
12	E	359	344	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.476
C2	0.000	0.000	-0.022
H3	0.000	-1.033	1.836
H4	0.895	0.517	1.836
H5	-0.895	0.517	1.836
F6	0.000	1.252	-0.527
F7	-1.085	-0.626	-0.527
F8	1.085	-0.626	-0.527

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4980	1.0938	1.0938	1.0938	2.3629	2.3629	2.3629
C2	1.4980		2.1254	2.1254	2.1254	1.3507	1.3507	1.3507
H3	1.0938	2.1254		1.7894	1.7894	3.2875	2.6317	2.6317
H4	1.0938	2.1254	1.7894		1.7894	2.6317	3.2875	2.6317
H5	1.0938	2.1254	1.7894	1.7894		2.6317	2.6317	3.2875
F6	2.3629	1.3507	3.2875	2.6317	2.6317		2.1694	2.1694
F7	2.3629	1.3507	2.6317	3.2875	2.6317	2.1694		2.1694
F8	2.3629	1.3507	2.6317	2.6317	3.2875	2.1694	2.1694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.982	C1	C2	F7	111.982
C1	C2	F8	111.982	C2	C1	H3	109.182
C2	C1	H4	109.182	C2	C1	H5	109.182
H3	C1	H4	109.759	H3	C1	H5	109.759
H4	C1	H5	109.759	F6	C2	F7	106.848
F6	C2	F8	106.848	F7	C2	F8	106.848

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.139
2	C	1.379
3	H	-0.041
4	H	-0.041
5	H	-0.041
6	F	-0.465
7	F	-0.465
8	F	-0.465

<r²>	93.455
(<r²>)^1/2	9.667

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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