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	hartrees
Energy at 0K	-377.486378
Energy at 298.15K	-377.490968
Nuclear repulsion energy	201.239786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2967	0.53
2	A₁	1436	1374	107.88
3	A₁	1295	1238	140.55
4	A₁	839	802	6.00
5	A₁	594	568	23.32
6	A₂	231	221	0.00
7	E	3202	3063	2.26
7	E	3202	3063	2.26
8	E	1482	1418	0.37
8	E	1482	1418	0.38
9	E	1238	1185	273.33
9	E	1238	1185	273.19
10	E	974	932	56.78
10	E	974	932	56.79
11	E	530	507	0.90
11	E	530	507	0.90
12	E	357	342	0.76
12	E	357	342	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.474
C2	0.000	0.000	-0.023
H3	0.000	-1.028	1.834
H4	0.890	0.514	1.834
H5	-0.890	0.514	1.834
F6	0.000	1.252	-0.526
F7	-1.084	-0.626	-0.526
F8	1.084	-0.626	-0.526

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4970	1.0892	1.0892	1.0892	2.3601	2.3601	2.3601
C2	1.4970		2.1222	2.1222	2.1222	1.3493	1.3493	1.3493
H3	1.0892	2.1222		1.7808	1.7808	3.2816	2.6282	2.6282
H4	1.0892	2.1222	1.7808		1.7808	2.6282	3.2816	2.6282
H5	1.0892	2.1222	1.7808	1.7808		2.6282	2.6282	3.2816
F6	2.3601	1.3493	3.2816	2.6282	2.6282		2.1682	2.1682
F7	2.3601	1.3493	2.6282	3.2816	2.6282	2.1682		2.1682
F8	2.3601	1.3493	2.6282	2.6282	3.2816	2.1682	2.1682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.917	C1	C2	F7	111.917
C1	C2	F8	111.917	C2	C1	H3	109.271
C2	C1	H4	109.271	C2	C1	H5	109.271
H3	C1	H4	109.671	H3	C1	H5	109.671
H4	C1	H5	109.671	F6	C2	F7	106.918
F6	C2	F8	106.918	F7	C2	F8	106.918

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

using model chemistry: B1B95/6-31+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	-0.501
2	C	0.787
3	H	0.197
4	H	0.197
5	H	0.197
6	F	-0.293
7	F	-0.293
8	F	-0.293

<r²>	93.324
(<r²>)^1/2	9.660

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

using model chemistry: B1B95/6-31+G**

States and conformations

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