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	hartrees
Energy at 0K	-56.774315
Energy at 298.15K	-56.778323
Nuclear repulsion energy	93.916282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	2912	9.01
2	A₁	1557	1406	2.07
3	A₁	1168	1055	12.91
4	A₁	563	509	12.96
5	A₁	371	335	2.41
6	A₂	324	293	0.00
7	E	3318	2998	11.53
7	E	3318	2998	11.53
8	E	1612	1457	2.24
8	E	1612	1457	2.24
9	E	1212	1095	64.47
9	E	1212	1095	64.47
10	E	826	746	133.45
10	E	826	746	133.45
11	E	366	331	0.53
11	E	366	331	0.53
12	E	260	234	0.39
12	E	260	234	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.560
C2	0.000	0.000	0.032
H3	0.000	-1.022	1.919
H4	0.885	0.511	1.919
H5	-0.885	0.511	1.919
Cl6	0.000	1.680	-0.577
Cl7	-1.455	-0.840	-0.577
Cl8	1.455	-0.840	-0.577

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5286	1.0830	1.0830	1.0830	2.7189	2.7189	2.7189
C2	1.5286		2.1459	2.1459	2.1459	1.7869	1.7869	1.7869
H3	1.0830	2.1459		1.7701	1.7701	3.6784	2.8949	2.8949
H4	1.0830	2.1459	1.7701		1.7701	2.8949	3.6784	2.8949
H5	1.0830	2.1459	1.7701	1.7701		2.8949	2.8949	3.6784
Cl6	2.7189	1.7869	3.6784	2.8949	2.8949		2.9097	2.9097
Cl7	2.7189	1.7869	2.8949	3.6784	2.8949	2.9097		2.9097
Cl8	2.7189	1.7869	2.8949	2.8949	3.6784	2.9097	2.9097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.932	C1	C2	Cl7	109.932
C1	C2	Cl8	109.932	C2	C1	H3	109.325
C2	C1	H4	109.325	C2	C1	H5	109.325
H3	C1	H4	109.617	H3	C1	H5	109.617
H4	C1	H5	109.617	Cl6	C2	Cl7	109.006
Cl6	C2	Cl8	109.006	Cl7	C2	Cl8	109.006

All results from a given calculation for CH₃CCl₃ (Ethane, 1,1,1-trichloro-)

using model chemistry: HF/CEP-121G*

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	-0.492
2	C	0.104
3	H	0.203
4	H	0.203
5	H	0.203
6	Cl	-0.073
7	Cl	-0.073
8	Cl	-0.073

<r²>	120.572
(<r²>)^1/2	10.981

All results from a given calculation for CH3CCl3 (Ethane, 1,1,1-trichloro-)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for CH₃CCl₃ (Ethane, 1,1,1-trichloro-)