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	hartrees
Energy at 0K	-1451.388047
Energy at 298.15K	-1451.391770
Nuclear repulsion energy	331.235506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3111	1.77
2	A	3220	3095	0.81
3	A	3150	3028	0.88
4	A	1506	1448	16.05
5	A	1347	1295	6.73
6	A	1298	1248	12.42
7	A	1209	1162	19.18
8	A	1195	1148	1.99
9	A	1083	1041	5.72
10	A	929	893	27.56
11	A	721	693	20.94
12	A	685	659	135.78
13	A	629	605	38.27
14	A	377	363	9.55
15	A	313	301	0.86
16	A	240	230	2.26
17	A	174	168	6.50
18	A	104	100	4.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.613	-0.875	0.418
C2	-0.392	-0.099	-0.385
Cl3	2.341	-0.347	-0.092
H4	0.522	-0.678	1.485
H5	0.549	-1.939	0.193
Cl6	-2.072	-0.838	-0.015
Cl7	-0.395	1.691	0.082
H8	-0.250	-0.157	-1.460

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5021	1.8777	1.0886	1.0900	2.7201	2.7774	2.1877
C2	1.5021		2.7602	2.1601	2.1460	1.8719	1.8506	1.0862
Cl3	1.8777	2.7602		2.4306	2.4144	4.4413	3.4163	2.9358
H4	1.0886	2.1601	2.4306		1.8055	3.0005	2.9026	3.0885
H5	1.0900	2.1460	2.4144	1.8055		2.8508	3.7531	2.5586
Cl6	2.7201	1.8719	4.4413	3.0005	2.8508		3.0365	2.4235
Cl7	2.7774	1.8506	3.4163	2.9026	3.7531	3.0365		2.4115
H8	2.1877	1.0862	2.9358	3.0885	2.5586	2.4235	2.4115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	106.942	C1	C2	Cl7	111.451
C1	C2	H8	114.439	C2	C1	Cl3	109.005
C2	C1	H4	111.996	C2	C1	H5	110.763
Cl3	C1	H4	107.026	Cl3	C1	H5	105.811
H4	C1	H5	111.938	Cl6	C2	Cl7	109.310
Cl6	C2	H8	107.009	Cl7	C2	H8	107.525

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

using model chemistry: B3PW91/3-21G

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	-0.568
2	C	-0.606
3	Cl	0.017
4	H	0.320
5	H	0.316
6	Cl	0.068
7	Cl	0.099
8	H	0.354

	x	y	z	Total
	-0.078	-1.723	-0.165	1.733
CHELPG
AIM
ESP

	x	y	z
x	9.627	1.316	-0.632
y	1.316	7.185	0.101
z	-0.632	0.101	4.037

<r²>	283.631
(<r²>)^1/2	16.841

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

using model chemistry: B3PW91/3-21G

States and conformations

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