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	hartrees
Energy at 0K	-377.170636
Energy at 298.15K	-377.175142
HF Energy	-377.170636
Nuclear repulsion energy	199.335440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3026	2976	0.89
2	A₁	1405	1382	76.68
3	A₁	1258	1237	155.88
4	A₁	813	800	4.18
5	A₁	576	567	17.48
6	A₂	243	239	0.00
7	E	3115	3063	5.38
7	E	3115	3063	5.38
8	E	1467	1443	0.16
8	E	1467	1443	0.16
9	E	1228	1208	221.93
9	E	1228	1208	221.93
10	E	954	938	48.06
10	E	954	938	48.06
11	E	514	506	0.42
11	E	514	506	0.42
12	E	346	340	0.62
12	E	346	340	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.481
C2	0.000	0.000	-0.029
H3	0.000	-1.036	1.851
H4	0.897	0.518	1.851
H5	-0.897	0.518	1.851
F6	0.000	1.267	-0.528
F7	-1.097	-0.633	-0.528
F8	1.097	-0.633	-0.528

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.5097	1.1000	1.1000	1.1000	2.3753	2.3753	2.3753
C2	1.5097		2.1462	2.1462	2.1462	1.3618	1.3618	1.3618
H3	1.1000	2.1462		1.7942	1.7942	3.3111	2.6506	2.6506
H4	1.1000	2.1462	1.7942		1.7942	2.6506	3.3111	2.6506
H5	1.1000	2.1462	1.7942	1.7942		2.6506	2.6506	3.3111
F6	2.3753	1.3618	3.3111	2.6506	2.6506		2.1944	2.1944
F7	2.3753	1.3618	2.6506	3.3111	2.6506	2.1944		2.1944
F8	2.3753	1.3618	2.6506	2.6506	3.3111	2.1944	2.1944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.513	C1	C2	F7	111.513
C1	C2	F8	111.513	C2	C1	H3	109.654
C2	C1	H4	109.654	C2	C1	H5	109.654
H3	C1	H4	109.288	H3	C1	H5	109.288
H4	C1	H5	109.288	F6	C2	F7	107.354
F6	C2	F8	107.354	F7	C2	F8	107.354

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.581
2	C	0.709
3	H	0.194
4	H	0.194
5	H	0.194
6	F	-0.237
7	F	-0.237
8	F	-0.237

	x	y	z
x	3.551	0.000	0.000
y	0.000	3.549	-0.001
z	0.000	-0.001	3.627

<r²>	94.182
(<r²>)^1/2	9.705

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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