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	hartrees
Energy at 0K	-1458.516487
Energy at 298.15K	-1458.520375
Nuclear repulsion energy	339.439401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3063	1.34
2	A	3161	3043	1.46
3	A	3111	2995	7.27
4	A	1475	1420	7.32
5	A	1360	1309	7.64
6	A	1317	1268	19.09
7	A	1263	1216	20.76
8	A	1204	1159	7.35
9	A	1077	1037	3.12
10	A	954	918	34.08
11	A	785	756	17.49
12	A	735	707	147.75
13	A	674	649	40.50
14	A	389	374	7.43
15	A	335	323	1.25
16	A	259	249	1.08
17	A	180	173	4.33
18	A	114	110	3.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	-0.835	0.393
C2	-0.413	-0.077	-0.360
Cl3	2.299	-0.305	-0.091
H4	0.558	-0.686	1.466
H5	0.584	-1.896	0.158
Cl6	-1.987	-0.862	-0.013
Cl7	-0.451	1.648	0.081
H8	-0.265	-0.127	-1.436

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5144	1.7891	1.0889	1.0892	2.6787	2.7376	2.1682
C2	1.5144		2.7354	2.1564	2.1380	1.7931	1.7804	1.0870
Cl3	1.7891	2.7354		2.3671	2.3528	4.3235	3.3772	2.9015
H4	1.0889	2.1564	2.3671		1.7819	2.9491	2.8956	3.0681
H5	1.0892	2.1380	2.3528	1.7819		2.7764	3.6922	2.5281
Cl6	2.6787	1.7931	4.3235	2.9491	2.7764		2.9444	2.3518
Cl7	2.7376	1.7804	3.3772	2.8956	3.6922	2.9444		2.3416
H8	2.1682	1.0870	2.9015	3.0681	2.5281	2.3518	2.3416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.873	C1	C2	Cl7	112.129
C1	C2	H8	111.867	C2	C1	Cl3	111.527
C2	C1	H4	110.798	C2	C1	H5	109.313
Cl3	C1	H4	108.196	Cl3	C1	H5	107.137
H4	C1	H5	109.790	Cl6	C2	Cl7	110.963
Cl6	C2	H8	106.913	Cl7	C2	H8	106.998

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

using model chemistry: B3PW91/6-311G*

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	-0.496
2	C	-0.421
3	Cl	-0.042
4	H	0.306
5	H	0.303
6	Cl	-0.002
7	Cl	0.016
8	H	0.336

	x	y	z	Total
	-0.068	-1.377	-0.132	1.385
CHELPG
AIM
ESP

	x	y	z
x	10.115	1.085	-0.429
y	1.085	8.151	-0.010
z	-0.429	-0.010	5.192

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-311G*

States and conformations

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