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	hartrees
Energy at 0K	-1458.739558
Energy at 298.15K	-1458.743099
HF Energy	-1458.739558
Nuclear repulsion energy	357.842830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3008	2962	3.23
2	A₁	1383	1362	8.40
3	A₁	1043	1027	21.84
4	A₁	501	493	10.41
5	A₁	333	328	0.59
6	A₂	293	288	0.00
7	E	3094	3046	4.06
7	E	3094	3046	4.06
8	E	1450	1428	2.72
8	E	1450	1428	2.73
9	E	1073	1057	48.89
9	E	1073	1057	48.86
10	E	632	622	139.90
10	E	632	622	140.05
11	E	335	330	4.02
11	E	335	330	4.01
12	E	230	227	0.03
12	E	230	227	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.773
C2	0.000	0.000	0.258
H3	0.000	-1.031	2.133
H4	0.892	0.515	2.133
H5	-0.892	0.515	2.133
Cl6	0.000	1.695	-0.364
Cl7	-1.468	-0.848	-0.364
Cl8	1.468	-0.848	-0.364

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5144	1.0919	1.0919	1.0919	2.7276	2.7276	2.7276
C2	1.5144		2.1398	2.1398	2.1398	1.8058	1.8058	1.8058
H3	1.0919	2.1398		1.7850	1.7850	3.6971	2.9031	2.9031
H4	1.0919	2.1398	1.7850		1.7850	2.9031	3.6971	2.9031
H5	1.0919	2.1398	1.7850	1.7850		2.9031	2.9031	3.6971
Cl6	2.7276	1.8058	3.6971	2.9031	2.9031		2.9359	2.9359
Cl7	2.7276	1.8058	2.9031	3.6971	2.9031	2.9359		2.9359
Cl8	2.7276	1.8058	2.9031	2.9031	3.6971	2.9359	2.9359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.168	C1	C2	Cl7	110.169
C1	C2	Cl8	110.169	C2	C1	H3	109.299
C2	C1	H4	109.299	C2	C1	H5	109.299
H3	C1	H4	109.643	H3	C1	H5	109.643
H4	C1	H5	109.643	Cl6	C2	Cl7	108.765
Cl6	C2	Cl8	108.765	Cl7	C2	Cl8	108.765

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.480
2	C	0.798
3	H	0.221
4	H	0.221
5	H	0.221
6	Cl	-0.327
7	Cl	-0.327
8	Cl	-0.327

<r²>	220.494
(<r²>)^1/2	14.849

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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