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	hartrees
Energy at 0K	-1458.518530
Energy at 298.15K	-1458.522182
Nuclear repulsion energy	334.187048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3081	0.42
2	A	3076	3059	0.50
3	A	3027	3010	4.59
4	A	1424	1416	4.24
5	A	1282	1275	7.80
6	A	1237	1231	20.59
7	A	1173	1167	21.05
8	A	1129	1122	3.47
9	A	1015	1009	4.04
10	A	903	898	23.09
11	A	719	715	10.95
12	A	668	664	133.96
13	A	621	618	57.58
14	A	370	367	8.34
15	A	311	309	1.62
16	A	240	239	1.17
17	A	172	171	3.88
18	A	101	100	3.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	-0.835	0.414
C2	-0.410	-0.078	-0.361
Cl3	2.337	-0.309	-0.097
H4	0.577	-0.662	1.492
H5	0.594	-1.906	0.191
Cl6	-2.012	-0.886	-0.017
Cl7	-0.470	1.676	0.081
H8	-0.264	-0.124	-1.444

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5294	1.8221	1.0958	1.0965	2.7164	2.7778	2.1973
C2	1.5294		2.7696	2.1795	2.1579	1.8277	1.8099	1.0937
Cl3	1.8221	2.7696		2.3970	2.3818	4.3886	3.4430	2.9354
H4	1.0958	2.1795	2.3970		1.8001	3.0053	2.9250	3.1011
H5	1.0965	2.1579	2.3818	1.8001		2.8067	3.7389	2.5661
Cl6	2.7164	1.8277	4.3886	3.0053	2.8067		2.9923	2.3822
Cl7	2.7778	1.8099	3.4430	2.9250	3.7389	2.9923		2.3689
H8	2.1973	1.0937	2.9354	3.1011	2.5661	2.3822	2.3689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.696	C1	C2	Cl7	112.310
C1	C2	H8	112.736	C2	C1	Cl3	111.157
C2	C1	H4	111.173	C2	C1	H5	109.423
Cl3	C1	H4	107.865	Cl3	C1	H5	106.733
H4	C1	H5	110.389	Cl6	C2	Cl7	110.693
Cl6	C2	H8	106.544	Cl7	C2	H8	106.736

All results from a given calculation for CH₂ClCHCl₂ (1,1,2-trichloroethane)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.139
2	C	0.035
3	Cl	-0.152
4	H	0.165
5	H	0.162
6	Cl	-0.132
7	Cl	-0.111
8	H	0.173

	x	y	z	Total
	-0.055	-1.258	-0.093	1.262
CHELPG
AIM
ESP

	x	y	z
x	11.116	0.828	-0.299
y	0.828	9.032	0.026
z	-0.299	0.026	6.326

<r²>	279.234
(<r²>)^1/2	16.710

All results from a given calculation for CH2ClCHCl2 (1,1,2-trichloroethane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂ClCHCl₂ (1,1,2-trichloroethane)