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	hartrees
Energy at 0K	-56.671980
Energy at 298.15K	-56.675859
Nuclear repulsion energy	91.952704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	2910	6.65
2	A₁	1570	1432	6.96
3	A₁	1170	1067	14.72
4	A₁	524	478	19.16
5	A₁	352	321	4.15
6	A₂	302	276	0.00
7	E	3301	3012	6.77
7	E	3301	3012	6.77
8	E	1610	1469	4.93
8	E	1610	1469	4.93
9	E	1222	1115	74.37
9	E	1222	1115	74.37
10	E	754	688	141.26
10	E	754	688	141.26
11	E	358	326	0.29
11	E	358	326	0.29
12	E	250	228	0.73
12	E	250	228	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.577
C2	0.000	0.000	0.049
H3	0.000	-1.019	1.939
H4	0.883	0.510	1.939
H5	-0.883	0.510	1.939
Cl6	0.000	1.729	-0.587
Cl7	-1.497	-0.865	-0.587
Cl8	1.497	-0.865	-0.587

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5274	1.0820	1.0820	1.0820	2.7697	2.7697	2.7697
C2	1.5274		2.1474	2.1474	2.1474	1.8424	1.8424	1.8424
H3	1.0820	2.1474		1.7658	1.7658	3.7331	2.9408	2.9408
H4	1.0820	2.1474	1.7658		1.7658	2.9408	3.7331	2.9408
H5	1.0820	2.1474	1.7658	1.7658		2.9408	2.9408	3.7331
Cl6	2.7697	1.8424	3.7331	2.9408	2.9408		2.9948	2.9948
Cl7	2.7697	1.8424	2.9408	3.7331	2.9408	2.9948		2.9948
Cl8	2.7697	1.8424	2.9408	2.9408	3.7331	2.9948	2.9948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.202	C1	C2	Cl7	110.202
C1	C2	Cl8	110.202	C2	C1	H3	109.578
C2	C1	H4	109.578	C2	C1	H5	109.578
H3	C1	H4	109.364	H3	C1	H5	109.364
H4	C1	H5	109.365	Cl6	C2	Cl7	108.731
Cl6	C2	Cl8	108.731	Cl7	C2	Cl8	108.731

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	-0.337
2	C	-0.539
3	H	0.198
4	H	0.198
5	H	0.198
6	Cl	0.094
7	Cl	0.094
8	Cl	0.094

<r²>	125.640
(<r²>)^1/2	11.209

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-)