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	hartrees
Energy at 0K	-1458.740092
Energy at 298.15K	-1458.743814
HF Energy	-1458.740092
Nuclear repulsion energy	337.455937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3073	1.19
2	A	3095	3051	0.80
3	A	3047	3004	6.68
4	A	1438	1418	6.15
5	A	1300	1282	6.45
6	A	1254	1237	16.09
7	A	1194	1177	16.66
8	A	1150	1134	3.47
9	A	1032	1018	4.16
10	A	915	902	23.53
11	A	727	717	10.81
12	A	673	664	132.74
13	A	625	616	63.58
14	A	377	372	8.17
15	A	316	312	1.64
16	A	245	242	1.02
17	A	176	173	3.69
18	A	104	102	3.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.659	-0.836	0.404
C2	-0.409	-0.076	-0.360
Cl3	2.311	-0.311	-0.094
H4	0.561	-0.670	1.477
H5	0.579	-1.899	0.176
Cl6	-1.999	-0.869	-0.015
Cl7	-0.451	1.660	0.081
H8	-0.264	-0.124	-1.437

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5172	1.8036	1.0896	1.0902	2.6909	2.7506	2.1787
C2	1.5172		2.7434	2.1607	2.1416	1.8096	1.7922	1.0876
Cl3	1.8036	2.7434		2.3789	2.3646	4.3466	3.3982	2.9098
H4	1.0896	2.1607	2.3789		1.7892	2.9695	2.8988	3.0769
H5	1.0902	2.1416	2.3646	1.7892		2.7830	3.7064	2.5419
Cl6	2.6909	1.8096	4.3466	2.9695	2.7830		2.9668	2.3639
Cl7	2.7506	1.7922	3.3982	2.8988	3.7064	2.9668		2.3503
H8	2.1787	1.0876	2.9098	3.0769	2.5419	2.3639	2.3503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.644	C1	C2	Cl7	112.170
C1	C2	H8	112.483	C2	C1	Cl3	111.114
C2	C1	H4	110.899	C2	C1	H5	109.352
Cl3	C1	H4	108.064	Cl3	C1	H5	107.004
H4	C1	H5	110.330	Cl6	C2	Cl7	110.912
Cl6	C2	H8	106.693	Cl7	C2	H8	106.836

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

using model chemistry: B97D3/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	-0.077
2	C	0.006
3	Cl	-0.142
4	H	0.133
5	H	0.133
6	Cl	-0.111
7	Cl	-0.092
8	H	0.150

	x	y	z	Total
	-0.071	-1.242	-0.103	1.249
CHELPG
AIM
ESP

	x	y	z
x	11.431	0.873	-0.286
y	0.873	9.315	-0.038
z	-0.286	-0.038	6.557

<r²>	274.252
(<r²>)^1/2	16.561

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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