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	hartrees
Energy at 0K	-57.811491
Energy at 298.15K	-57.815008
Nuclear repulsion energy	90.560851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3024	2947	3.41
2	A₁	1442	1406	11.86
3	A₁	1078	1050	28.13
4	A₁	478	466	17.63
5	A₁	318	310	2.35
6	A₂	291	284	0.00
7	E	3129	3049	5.65
7	E	3129	3049	5.65
8	E	1491	1453	4.69
8	E	1491	1453	4.70
9	E	1115	1086	68.98
9	E	1115	1086	68.98
10	E	647	630	150.97
10	E	647	630	150.95
11	E	329	320	1.49
11	E	329	320	1.49
12	E	223	218	0.31
12	E	223	218	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.589
C2	0.000	0.000	0.058
H3	0.000	-1.031	1.956
H4	0.893	0.516	1.956
H5	-0.893	0.516	1.956
Cl6	0.000	1.762	-0.593
Cl7	-1.526	-0.881	-0.593
Cl8	1.526	-0.881	-0.593

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5308	1.0944	1.0944	1.0944	2.8049	2.8049	2.8049
C2	1.5308		2.1597	2.1597	2.1597	1.8789	1.8789	1.8789
H3	1.0944	2.1597		1.7858	1.7858	3.7816	2.9747	2.9747
H4	1.0944	2.1597	1.7858		1.7858	2.9747	3.7816	2.9747
H5	1.0944	2.1597	1.7858	1.7858		2.9747	2.9747	3.7816
Cl6	2.8049	1.8789	3.7816	2.9747	2.9747		3.0527	3.0527
Cl7	2.8049	1.8789	2.9747	3.7816	2.9747	3.0527		3.0527
Cl8	2.8049	1.8789	2.9747	2.9747	3.7816	3.0527	3.0527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.278	C1	C2	Cl7	110.278
C1	C2	Cl8	110.278	C2	C1	H3	109.591
C2	C1	H4	109.591	C2	C1	H5	109.591
H3	C1	H4	109.352	H3	C1	H5	109.352
H4	C1	H5	109.352	Cl6	C2	Cl7	108.653
Cl6	C2	Cl8	108.653	Cl7	C2	Cl8	108.653

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

using model chemistry: B3LYP/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	-0.358
2	C	-0.609
3	H	0.199
4	H	0.199
5	H	0.199
6	Cl	0.124
7	Cl	0.124
8	Cl	0.124

<r²>	128.110
(<r²>)^1/2	11.319

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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