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	hartrees
Energy at 0K	-1451.797607
Energy at 298.15K	-1451.801509
HF Energy	-1451.797607
Nuclear repulsion energy	339.314475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3023	1.26
2	A	3168	3001	1.09
3	A	3118	2953	1.95
4	A	1524	1444	12.55
5	A	1376	1304	4.66
6	A	1337	1266	10.14
7	A	1273	1205	17.18
8	A	1230	1165	2.40
9	A	1052	996	1.65
10	A	961	910	25.58
11	A	801	759	12.94
12	A	757	717	118.52
13	A	664	629	31.55
14	A	395	374	7.25
15	A	341	323	0.65
16	A	259	245	1.39
17	A	183	174	4.18
18	A	109	103	3.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.648	-0.873	0.384
C2	-0.419	-0.088	-0.380
Cl3	2.288	-0.317	-0.086
H4	0.524	-0.724	1.457
H5	0.567	-1.931	0.133
Cl6	-2.018	-0.818	-0.007
Cl7	-0.400	1.639	0.084
H8	-0.266	-0.147	-1.455

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5290	1.7949	1.0901	1.0903	2.6953	2.7384	2.1782
C2	1.5290		2.7328	2.1602	2.1518	1.7968	1.7885	1.0875
Cl3	1.7949	2.7328		2.3796	2.3696	4.3363	3.3288	2.9032
H4	1.0901	2.1602	2.3796		1.7920	2.9349	2.8852	3.0718
H5	1.0903	2.1518	2.3696	1.7920		2.8181	3.6989	2.5289
Cl6	2.6953	1.7968	4.3363	2.9349	2.8181		2.9438	2.3692
Cl7	2.7384	1.7885	3.3288	2.8852	3.6989	2.9438		2.3615
H8	2.1782	1.0875	2.9032	3.0718	2.5289	2.3692	2.3615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	108.002	C1	C2	Cl7	111.022
C1	C2	H8	111.597	C2	C1	Cl3	110.351
C2	C1	H4	109.999	C2	C1	H5	109.331
Cl3	C1	H4	108.665	Cl3	C1	H5	107.928
H4	C1	H5	110.541	Cl6	C2	Cl7	110.383
Cl6	C2	H8	107.907	Cl7	C2	H8	107.893

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

using model chemistry: M06-2X/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	-0.483
2	C	-0.447
3	Cl	-0.017
4	H	0.287
5	H	0.283
6	Cl	0.023
7	Cl	0.038
8	H	0.317

	x	y	z	Total
	-0.079	-1.492	-0.199	1.507
CHELPG
AIM
ESP

	x	y	z
x	9.112	1.055	-0.478
y	1.055	7.354	0.082
z	-0.478	0.082	4.804

<r²>	271.486
(<r²>)^1/2	16.477

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

using model chemistry: M06-2X/3-21G*

States and conformations

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