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	hartrees
Energy at 0K	-377.052069
Energy at 298.15K	-377.056769
HF Energy	-375.967208
Nuclear repulsion energy	202.013586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	2960	0.27
2	A₁	1450	1376	118.69
3	A₁	1314	1248	122.89
4	A₁	850	808	4.60
5	A₁	612	581	21.32
6	A₂	240	228	0.00
7	E	3223	3060	2.00
7	E	3223	3060	2.00
8	E	1503	1427	0.07
8	E	1503	1427	0.07
9	E	1262	1198	244.26
9	E	1262	1198	244.26
10	E	991	941	46.20
10	E	991	941	46.20
11	E	548	521	0.91
11	E	548	521	0.91
12	E	368	349	0.55
12	E	368	349	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.499
C2	0.000	0.000	0.013
H3	0.000	-0.972	1.834
H4	0.841	0.486	1.834
H5	-0.841	0.486	1.834
F6	0.000	1.569	-0.540
F7	-1.359	-0.785	-0.540
F8	1.359	-0.785	-0.540

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4860	1.0278	1.0278	1.0278	2.5732	2.5732	2.5732
C2	1.4860		2.0642	2.0642	2.0642	1.6641	1.6641	1.6641
H3	1.0278	2.0642		1.6828	1.6828	3.4777	2.7423	2.7423
H4	1.0278	2.0642	1.6828		1.6828	2.7423	3.4777	2.7423
H5	1.0278	2.0642	1.6828	1.6828		2.7423	2.7423	3.4777
F6	2.5732	1.6641	3.4777	2.7423	2.7423		2.7183	2.7183
F7	2.5732	1.6641	2.7423	3.4777	2.7423	2.7183		2.7183
F8	2.5732	1.6641	2.7423	2.7423	3.4777	2.7183	2.7183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.416	C1	C2	F7	109.416
C1	C2	F8	109.416	C2	C1	H3	109.036
C2	C1	H4	109.036	C2	C1	H5	109.036
H3	C1	H4	109.903	H3	C1	H5	109.903
H4	C1	H5	109.902	F6	C2	F7	109.526
F6	C2	F8	109.526	F7	C2	F8	109.526

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

using model chemistry: MP2/cc-pVTZ

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: MP2/cc-pVTZ

States and conformations

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