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	hartrees
Energy at 0K	-377.195467
Energy at 298.15K	-377.199943
Nuclear repulsion energy	199.184151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3010	2992	0.66
2	A₁	1362	1354	117.81
3	A₁	1240	1233	137.96
4	A₁	805	800	5.87
5	A₁	577	573	18.85
6	A₂	219	217	0.00
7	E	3109	3091	3.00
7	E	3109	3091	3.00
8	E	1404	1396	0.00
8	E	1404	1396	0.00
9	E	1190	1183	238.87
9	E	1190	1183	238.89
10	E	926	921	49.68
10	E	926	921	49.69
11	E	515	512	0.41
11	E	515	512	0.41
12	E	345	343	0.54
12	E	345	343	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.483
C2	0.000	0.000	-0.025
H3	0.000	-1.042	1.853
H4	0.902	0.521	1.853
H5	-0.902	0.521	1.853
F6	0.000	1.267	-0.530
F7	-1.097	-0.633	-0.530
F8	1.097	-0.633	-0.530

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5074	1.1054	1.1054	1.1054	2.3779	2.3779	2.3779
C2	1.5074		2.1470	2.1470	2.1470	1.3636	1.3636	1.3636
H3	1.1054	2.1470		1.8041	1.8041	3.3172	2.6545	2.6545
H4	1.1054	2.1470	1.8041		1.8041	2.6545	3.3172	2.6545
H5	1.1054	2.1470	1.8041	1.8041		2.6545	2.6545	3.3172
F6	2.3779	1.3636	3.3172	2.6545	2.6545		2.1937	2.1937
F7	2.3779	1.3636	2.6545	3.3172	2.6545	2.1937		2.1937
F8	2.3779	1.3636	2.6545	2.6545	3.3172	2.1937	2.1937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.745	C1	C2	F7	111.745
C1	C2	F8	111.745	C2	C1	H3	109.556
C2	C1	H4	109.556	C2	C1	H5	109.556
H3	C1	H4	109.386	H3	C1	H5	109.386
H4	C1	H5	109.386	F6	C2	F7	107.105
F6	C2	F8	107.105	F7	C2	F8	107.105

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

using model chemistry: PBEPBE/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	-0.071
2	C	0.327
3	H	0.063
4	H	0.063
5	H	0.063
6	F	-0.148
7	F	-0.148
8	F	-0.148

<r²>	94.465
(<r²>)^1/2	9.719

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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