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	hartrees
Energy at 0K	-57.877018
Energy at 298.15K	-57.880765
Nuclear repulsion energy	89.801068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3085	5.59
2	A	3173	3064	1.69
3	A	3119	3012	10.52
4	A	1465	1415	5.36
5	A	1332	1286	8.25
6	A	1283	1239	27.36
7	A	1224	1182	24.85
8	A	1166	1126	5.72
9	A	1054	1018	2.98
10	A	932	900	34.09
11	A	759	733	16.16
12	A	709	685	156.13
13	A	656	634	41.56
14	A	375	362	8.00
15	A	321	310	1.38
16	A	246	238	1.49
17	A	175	169	4.60
18	A	106	102	3.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.674	-0.838	0.416
C2	-0.413	-0.077	-0.366
Cl3	2.339	-0.306	-0.097
H4	0.576	-0.663	1.495
H5	0.598	-1.911	0.191
Cl6	-2.011	-0.888	-0.017
Cl7	-0.474	1.675	0.082
H8	-0.261	-0.128	-1.450

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5403	1.8213	1.0978	1.0986	2.7194	2.7827	2.2040
C2	1.5403		2.7745	2.1881	2.1671	1.8249	1.8091	1.0956
Cl3	1.8213	2.7745		2.4016	2.3852	4.3885	3.4444	2.9358
H4	1.0978	2.1881	2.4016		1.8045	3.0048	2.9272	3.1081
H5	1.0986	2.1671	2.3852	1.8045		2.8094	3.7439	2.5707
Cl6	2.7194	1.8249	4.3885	3.0048	2.8094		2.9898	2.3856
Cl7	2.7827	1.8091	3.4444	2.9272	3.7439	2.9898		2.3751
H8	2.2040	1.0956	2.9358	3.1081	2.5707	2.3856	2.3751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.523	C1	C2	Cl7	112.114
C1	C2	H8	112.376	C2	C1	Cl3	110.974
C2	C1	H4	110.960	C2	C1	H5	109.267
Cl3	C1	H4	108.147	Cl3	C1	H5	106.928
H4	C1	H5	110.486	Cl6	C2	Cl7	110.722
Cl6	C2	H8	106.872	Cl7	C2	H8	107.136

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

using model chemistry: B3LYP/CEP-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	-0.247
2	C	-0.196
3	Cl	-0.118
4	H	0.228
5	H	0.213
6	Cl	-0.079
7	Cl	-0.061
8	H	0.260

	x	y	z	Total
	-0.072	-1.401	-0.082	1.405
CHELPG
AIM
ESP

	x	y	z
x	10.137	1.180	-0.529
y	1.180	7.974	-0.022
z	-0.529	-0.022	4.970

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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