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	hartrees
Energy at 0K	-57.871362
Energy at 298.15K	-57.874945
Nuclear repulsion energy	92.459919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2969	7.74
2	A₁	1412	1363	4.10
3	A₁	1071	1035	20.48
4	A₁	506	489	12.61
5	A₁	334	323	1.10
6	A₂	305	295	0.00
7	E	3162	3053	10.93
7	E	3162	3053	10.94
8	E	1478	1427	2.56
8	E	1478	1427	2.56
9	E	1094	1057	74.69
9	E	1094	1057	74.69
10	E	690	666	150.95
10	E	690	666	150.97
11	E	334	323	2.22
11	E	334	323	2.22
12	E	232	224	0.12
12	E	232	224	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.576
C2	0.000	0.000	0.037
H3	0.000	-1.040	1.940
H4	0.900	0.520	1.940
H5	-0.900	0.520	1.940
Cl6	0.000	1.710	-0.584
Cl7	-1.481	-0.855	-0.584
Cl8	1.481	-0.855	-0.584

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5392	1.1013	1.1013	1.1013	2.7555	2.7555	2.7555
C2	1.5392		2.1681	2.1681	2.1681	1.8195	1.8195	1.8195
H3	1.1013	2.1681		1.8007	1.8007	3.7325	2.9323	2.9323
H4	1.1013	2.1681	1.8007		1.8007	2.9323	3.7325	2.9323
H5	1.1013	2.1681	1.8007	1.8007		2.9323	2.9323	3.7325
Cl6	2.7555	1.8195	3.7325	2.9323	2.9323		2.9619	2.9619
Cl7	2.7555	1.8195	2.9323	3.7325	2.9323	2.9619		2.9619
Cl8	2.7555	1.8195	2.9323	2.9323	3.7325	2.9619	2.9619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.974	C1	C2	Cl7	109.974
C1	C2	Cl8	109.974	C2	C1	H3	109.266
C2	C1	H4	109.266	C2	C1	H5	109.266
H3	C1	H4	109.675	H3	C1	H5	109.675
H4	C1	H5	109.675	Cl6	C2	Cl7	108.964
Cl6	C2	Cl8	108.964	Cl7	C2	Cl8	108.964

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

using model chemistry: B3LYP/CEP-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	-0.344
2	C	-0.151
3	H	0.191
4	H	0.191
5	H	0.191
6	Cl	-0.026
7	Cl	-0.026
8	Cl	-0.026

<r²>	123.032
(<r²>)^1/2	11.092

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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