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	hartrees
Energy at 0K	-1458.608358
Energy at 298.15K	-1458.612186
Nuclear repulsion energy	336.908174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3063	0.50
2	A	3167	3043	0.88
3	A	3116	2993	4.94
4	A	1483	1424	6.19
5	A	1349	1296	8.29
6	A	1303	1252	21.07
7	A	1242	1194	23.67
8	A	1187	1141	4.15
9	A	1060	1019	3.49
10	A	945	908	27.92
11	A	771	741	14.17
12	A	717	689	142.71
13	A	660	634	43.37
14	A	387	372	8.46
15	A	329	316	1.51
16	A	254	244	1.44
17	A	180	173	4.38
18	A	108	104	3.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.667	-0.836	0.400
C2	-0.413	-0.077	-0.360
Cl3	2.319	-0.306	-0.093
H4	0.566	-0.681	1.474
H5	0.588	-1.898	0.167
Cl6	-1.999	-0.875	-0.014
Cl7	-0.462	1.662	0.081
H8	-0.264	-0.127	-1.437

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5228	1.8031	1.0898	1.0902	2.6983	2.7593	2.1775
C2	1.5228		2.7543	2.1643	2.1437	1.8084	1.7946	1.0880
Cl3	1.8031	2.7543		2.3807	2.3662	4.3557	3.4107	2.9171
H4	1.0898	2.1643	2.3807		1.7852	2.9711	2.9128	3.0765
H5	1.0902	2.1437	2.3662	1.7852		2.7880	3.7123	2.5369
Cl6	2.6983	1.8084	4.3557	2.9711	2.7880		2.9671	2.3648
Cl7	2.7593	1.7946	3.4107	2.9128	3.7123	2.9671		2.3538
H8	2.1775	1.0880	2.9171	3.0765	2.5369	2.3648	2.3538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.883	C1	C2	Cl7	112.301
C1	C2	H8	111.949	C2	C1	Cl3	111.539
C2	C1	H4	110.783	C2	C1	H5	109.123
Cl3	C1	H4	108.224	Cl3	C1	H5	107.146
H4	C1	H5	109.954	Cl6	C2	Cl7	110.875
Cl6	C2	H8	106.807	Cl7	C2	H8	106.914

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

using model chemistry: B3LYP/6-31G**

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	-0.271
2	C	-0.269
3	Cl	-0.047
4	H	0.191
5	H	0.186
6	Cl	-0.013
7	Cl	0.007
8	H	0.217

	x	y	z	Total
	-0.058	-1.376	-0.144	1.385
CHELPG
AIM
ESP

	x	y	z
x	9.659	0.957	-0.420
y	0.957	7.828	0.044
z	-0.420	0.044	5.167

<r²>	275.502
(<r²>)^1/2	16.598

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

using model chemistry: B3LYP/6-31G**

States and conformations

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