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	hartrees
Energy at 0K	-1458.722490
Energy at 298.15K	-1458.726060
HF Energy	-1458.722490
Nuclear repulsion energy	358.862036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3003	2964	3.37
2	A₁	1383	1365	8.32
3	A₁	1041	1027	20.50
4	A₁	506	499	9.77
5	A₁	337	333	0.56
6	A₂	297	293	0.00
7	E	3089	3049	4.38
7	E	3089	3049	4.38
8	E	1452	1433	3.12
8	E	1452	1433	3.12
9	E	1071	1057	48.33
9	E	1071	1057	48.35
10	E	639	631	136.64
10	E	639	631	136.78
11	E	338	334	3.86
11	E	338	334	3.86
12	E	234	231	0.03
12	E	234	231	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.771
C2	0.000	0.000	0.255
H3	0.000	-1.030	2.133
H4	0.892	0.515	2.133
H5	-0.892	0.515	2.133
Cl6	0.000	1.689	-0.364
Cl7	-1.463	-0.845	-0.364
Cl8	1.463	-0.845	-0.364

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5167	1.0919	1.0919	1.0919	2.7225	2.7225	2.7225
C2	1.5167		2.1422	2.1422	2.1422	1.7988	1.7988	1.7988
H3	1.0919	2.1422		1.7847	1.7847	3.6917	2.8996	2.8996
H4	1.0919	2.1422	1.7847		1.7847	2.8996	3.6917	2.8996
H5	1.0919	2.1422	1.7847	1.7847		2.8996	2.8996	3.6917
Cl6	2.7225	1.7988	3.6917	2.8996	2.8996		2.9256	2.9256
Cl7	2.7225	1.7988	2.8996	3.6917	2.8996	2.9256		2.9256
Cl8	2.7225	1.7988	2.8996	2.8996	3.6917	2.9256	2.9256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.919	C1	C2	Cl7	109.919
C1	C2	Cl8	109.919	C2	C1	H3	109.263
C2	C1	H4	109.263	C2	C1	H5	109.263
H3	C1	H4	109.678	H3	C1	H5	109.678
H4	C1	H5	109.678	Cl6	C2	Cl7	109.020
Cl6	C2	Cl8	109.020	Cl7	C2	Cl8	109.020

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.091
2	C	0.589
3	H	0.152
4	H	0.152
5	H	0.152
6	Cl	-0.318
7	Cl	-0.318
8	Cl	-0.318

<r²>	219.423
(<r²>)^1/2	14.813

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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