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	hartrees
Energy at 0K	-1458.667645
Energy at 298.15K	-1458.671309
Nuclear repulsion energy	357.055399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2966	2.09
2	A₁	1391	1349	6.83
3	A₁	1083	1051	26.17
4	A₁	518	502	13.17
5	A₁	342	332	1.32
6	A₂	302	293	0.00
7	E	3153	3058	2.59
7	E	3153	3058	2.59
8	E	1449	1405	2.70
8	E	1449	1405	2.70
9	E	1087	1055	59.23
9	E	1087	1055	59.22
10	E	684	664	137.91
10	E	684	664	137.92
11	E	343	332	2.23
11	E	343	332	2.23
12	E	238	231	0.15
12	E	238	231	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.776
C2	0.000	0.000	0.259
H3	0.000	-1.037	2.142
H4	0.898	0.518	2.142
H5	-0.898	0.518	2.142
Cl6	0.000	1.698	-0.365
Cl7	-1.471	-0.849	-0.365
Cl8	1.471	-0.849	-0.365

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5176	1.0991	1.0991	1.0991	2.7332	2.7332	2.7332
C2	1.5176		2.1496	2.1496	2.1496	1.8093	1.8093	1.8093
H3	1.0991	2.1496		1.7954	1.7954	3.7101	2.9127	2.9127
H4	1.0991	2.1496	1.7954		1.7954	2.9127	3.7101	2.9127
H5	1.0991	2.1496	1.7954	1.7954		2.9127	2.9127	3.7101
Cl6	2.7332	1.8093	3.7101	2.9127	2.9127		2.9415	2.9415
Cl7	2.7332	1.8093	2.9127	3.7101	2.9127	2.9415		2.9415
Cl8	2.7332	1.8093	2.9127	2.9127	3.7101	2.9415	2.9415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.173	C1	C2	Cl7	110.173
C1	C2	Cl8	110.173	C2	C1	H3	109.426
C2	C1	H4	109.426	C2	C1	H5	109.426
H3	C1	H4	109.517	H3	C1	H5	109.517
H4	C1	H5	109.517	Cl6	C2	Cl7	108.761
Cl6	C2	Cl8	108.761	Cl7	C2	Cl8	108.761

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

using model chemistry: B3LYP/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	0.123
2	C	-0.291
3	H	0.057
4	H	0.057
5	H	0.057
6	Cl	-0.001
7	Cl	-0.001
8	Cl	-0.001

<r²>	221.074
(<r²>)^1/2	14.869

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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