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	hartrees
Energy at 0K	-375.868154
Energy at 298.15K	-375.873021
Nuclear repulsion energy	203.412822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	2923	1.87
2	A₁	1563	1423	108.00
3	A₁	1399	1274	138.67
4	A₁	892	812	6.42
5	A₁	640	583	30.95
6	A₂	248	225	0.00
7	E	3302	3007	10.12
7	E	3302	3007	10.12
8	E	1578	1437	0.00
8	E	1578	1437	0.00
9	E	1354	1233	274.54
9	E	1354	1233	274.54
10	E	1065	970	54.91
10	E	1065	970	54.91
11	E	577	526	1.63
11	E	577	526	1.63
12	E	389	354	0.64
12	E	389	354	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.472
C2	0.000	0.000	-0.027
H3	0.000	-1.027	1.827
H4	0.890	0.514	1.827
H5	-0.890	0.514	1.827
F6	0.000	1.233	-0.524
F7	-1.068	-0.616	-0.524
F8	1.068	-0.616	-0.524

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4994	1.0869	1.0869	1.0869	2.3461	2.3461	2.3461
C2	1.4994		2.1203	2.1203	2.1203	1.3292	1.3292	1.3292
H3	1.0869	2.1203		1.7790	1.7790	3.2615	2.6150	2.6150
H4	1.0869	2.1203	1.7790		1.7790	2.6150	3.2615	2.6150
H5	1.0869	2.1203	1.7790	1.7790		2.6150	2.6150	3.2615
F6	2.3461	1.3292	3.2615	2.6150	2.6150		2.1355	2.1355
F7	2.3461	1.3292	2.6150	3.2615	2.6150	2.1355		2.1355
F8	2.3461	1.3292	2.6150	2.6150	3.2615	2.1355	2.1355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.938	C1	C2	F7	111.938
C1	C2	F8	111.938	C2	C1	H3	109.092
C2	C1	H4	109.092	C2	C1	H5	109.092
H3	C1	H4	109.847	H3	C1	H5	109.847
H4	C1	H5	109.847	F6	C2	F7	106.896
F6	C2	F8	106.896	F7	C2	F8	106.896

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

using model chemistry: HF/aug-cc-pVDZ

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	0.017
2	C	1.806
3	H	0.005
4	H	0.005
5	H	0.005
6	F	-0.613
7	F	-0.613
8	F	-0.613

	x	y	z	Total
	0.000	0.000	2.492	2.492
CHELPG
AIM
ESP

<r²>	91.880
(<r²>)^1/2	9.585

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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