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	hartrees
Energy at 0K	-122.828005
Energy at 298.15K	-122.831683
Nuclear repulsion energy	119.810040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3113	3.09
2	A	3223	3098	0.31
3	A	3146	3024	4.53
4	A	1486	1429	11.64
5	A	1344	1291	4.51
6	A	1303	1253	17.44
7	A	1233	1185	13.10
8	A	1179	1133	1.24
9	A	1090	1048	5.19
10	A	953	916	26.48
11	A	718	690	12.47
12	A	665	639	131.65
13	A	622	598	41.17
14	A	376	361	11.25
15	A	308	297	1.43
16	A	239	230	2.07
17	A	173	167	6.28
18	A	101	97	4.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.648	-0.850	0.427
C2	-0.398	-0.089	-0.369
Cl3	2.374	-0.331	-0.098
H4	0.571	-0.656	1.497
H5	0.585	-1.918	0.215
Cl6	-2.062	-0.887	-0.019
Cl7	-0.453	1.708	0.080
H8	-0.258	-0.141	-1.446

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5193	1.8774	1.0897	1.0908	2.7464	2.8067	2.1983
C2	1.5193		2.7961	2.1780	2.1575	1.8778	1.8534	1.0870
Cl3	1.8774	2.7961		2.4288	2.4121	4.4711	3.4907	2.9638
H4	1.0897	2.1780	2.4288		1.7986	3.0466	2.9403	3.1005
H5	1.0908	2.1575	2.4121	1.7986		2.8502	3.7746	2.5745
Cl6	2.7464	1.8778	4.4711	3.0466	2.8502		3.0546	2.4173
Cl7	2.8067	1.8534	3.4907	2.9403	3.7746	3.0546		2.4062
H8	2.1983	1.0870	2.9638	3.1005	2.5745	2.4173	2.4062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.417	C1	C2	Cl7	112.270
C1	C2	H8	113.986	C2	C1	Cl3	110.366
C2	C1	H4	112.140	C2	C1	H5	110.426
Cl3	C1	H4	106.868	Cl3	C1	H5	105.634
H4	C1	H5	111.147	Cl6	C2	Cl7	109.898
Cl6	C2	H8	106.150	Cl7	C2	H8	106.928

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

using model chemistry: B3LYP/LANL2DZ

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	-0.440
2	C	-0.405
3	Cl	-0.048
4	H	0.288
5	H	0.277
6	Cl	-0.011
7	Cl	0.014
8	H	0.325

	x	y	z	Total
	-0.056	-1.648	-0.113	1.653
CHELPG
AIM
ESP

	x	y	z
x	9.012	1.414	-0.703
y	1.414	6.877	0.065
z	-0.703	0.065	3.669

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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