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	hartrees
Energy at 0K	-377.735669
Energy at 298.15K	-377.740270
HF Energy	-377.735669
Nuclear repulsion energy	200.978476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	2955	0.61
2	A₁	1432	1378	69.70
3	A₁	1278	1230	169.66
4	A₁	826	795	4.76
5	A₁	595	573	20.27
6	A₂	227	219	0.00
7	E	3151	3033	4.18
7	E	3151	3033	4.19
8	E	1485	1429	0.55
8	E	1485	1429	0.55
9	E	1216	1170	227.19
9	E	1216	1170	227.18
10	E	966	930	73.92
10	E	966	930	73.96
11	E	535	515	0.42
11	E	535	515	0.42
12	E	362	349	0.70
12	E	362	349	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.502
C2	0.000	0.000	0.016
H3	0.000	-0.972	1.838
H4	0.842	0.486	1.838
H5	-0.842	0.486	1.838
F6	0.000	1.569	-0.542
F7	-1.358	-0.784	-0.542
F8	1.358	-0.784	-0.542

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4868	1.0287	1.0287	1.0287	2.5764	2.5764	2.5764
C2	1.4868		2.0660	2.0660	2.0660	1.6645	1.6646	1.6646
H3	1.0287	2.0660		1.6840	1.6840	3.4814	2.7468	2.7468
H4	1.0287	2.0660	1.6840		1.6840	2.7468	3.4814	2.7468
H5	1.0287	2.0660	1.6840	1.6840		2.7468	2.7468	3.4814
F6	2.5764	1.6645	3.4814	2.7468	2.7468		2.7168	2.7168
F7	2.5764	1.6646	2.7468	3.4814	2.7468	2.7168		2.7168
F8	2.5764	1.6646	2.7468	2.7468	3.4814	2.7168	2.7168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.553	C1	C2	F7	109.553
C1	C2	F8	109.553	C2	C1	H3	109.072
C2	C1	H4	109.072	C2	C1	H5	109.072
H3	C1	H4	109.867	H3	C1	H5	109.867
H4	C1	H5	109.867	F6	C2	F7	109.390
F6	C2	F8	109.390	F7	C2	F8	109.390

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.260
2	C	0.506
3	H	0.106
4	H	0.106
5	H	0.106
6	F	-0.188
7	F	-0.188
8	F	-0.188

<r²>	93.560
(<r²>)^1/2	9.673

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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