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	hartrees
Energy at 0K	-374.341341
Energy at 298.15K	-374.345961
HF Energy	-373.786946
Nuclear repulsion energy	197.713177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	2989	0.24
2	A₁	1507	1460	35.59
3	A₁	1306	1265	201.12
4	A₁	811	786	1.07
5	A₁	570	552	30.03
6	A₂	259	251	0.00
7	E	3161	3063	3.90
7	E	3161	3063	3.90
8	E	1568	1519	0.19
8	E	1568	1519	0.19
9	E	1352	1310	192.64
9	E	1352	1310	192.64
10	E	1046	1014	31.34
10	E	1046	1014	31.34
11	E	520	504	4.97
11	E	520	504	4.97
12	E	346	335	0.32
12	E	346	335	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.481
C2	0.000	0.000	-0.027
H3	0.000	-1.033	1.842
H4	0.894	0.516	1.842
H5	-0.894	0.516	1.842
F6	0.000	1.285	-0.528
F7	-1.112	-0.642	-0.528
F8	1.112	-0.642	-0.528

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5079	1.0940	1.0940	1.0940	2.3846	2.3846	2.3846
C2	1.5079		2.1354	2.1354	2.1354	1.3788	1.3788	1.3788
H3	1.0940	2.1354		1.7886	1.7886	3.3147	2.6473	2.6473
H4	1.0940	2.1354	1.7886		1.7886	2.6473	3.3147	2.6473
H5	1.0940	2.1354	1.7886	1.7886		2.6473	2.6473	3.3147
F6	2.3846	1.3788	3.3147	2.6473	2.6473		2.2249	2.2249
F7	2.3846	1.3788	2.6473	3.3147	2.6473	2.2249		2.2249
F8	2.3846	1.3788	2.6473	2.6473	3.3147	2.2249	2.2249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.312	C1	C2	F7	111.312
C1	C2	F8	111.312	C2	C1	H3	109.282
C2	C1	H4	109.282	C2	C1	H5	109.282
H3	C1	H4	109.660	H3	C1	H5	109.660
H4	C1	H5	109.660	F6	C2	F7	107.569
F6	C2	F8	107.569	F7	C2	F8	107.569

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

using model chemistry: QCISD/3-21G

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

using model chemistry: QCISD/3-21G

States and conformations

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