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	hartrees
Energy at 0K	-1458.687613
Energy at 298.15K	-1458.691479
Nuclear repulsion energy	340.653487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3044	0.34
2	A	3183	3021	1.04
3	A	3134	2975	5.22
4	A	1489	1413	7.18
5	A	1359	1291	8.53
6	A	1314	1247	18.80
7	A	1258	1194	21.93
8	A	1199	1138	4.67
9	A	1084	1029	3.76
10	A	956	908	30.96
11	A	798	757	16.95
12	A	752	714	140.93
13	A	683	648	33.48
14	A	389	369	7.83
15	A	336	319	1.39
16	A	256	243	1.61
17	A	175	166	4.62
18	A	111	105	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.653	-0.849	0.380
C2	-0.417	-0.076	-0.365
Cl3	2.285	-0.310	-0.087
H4	0.537	-0.717	1.456
H5	0.568	-1.906	0.128
Cl6	-1.991	-0.842	-0.009
Cl7	-0.426	1.641	0.082
H8	-0.271	-0.127	-1.442

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5157	1.7811	1.0897	1.0900	2.6723	2.7307	2.1670
C2	1.5157		2.7262	2.1533	2.1361	1.7866	1.7749	1.0880
Cl3	1.7811	2.7262		2.3662	2.3541	4.3096	3.3448	2.8990
H4	1.0897	2.1533	2.3662		1.7825	2.9246	2.8945	3.0658
H5	1.0900	2.1361	2.3541	1.7825		2.7747	3.6848	2.5171
Cl6	2.6723	1.7866	4.3096	2.9246	2.7747		2.9372	2.3501
Cl7	2.7307	1.7749	3.3448	2.8945	3.6848	2.9372		2.3400
H8	2.1670	1.0880	2.8990	3.0658	2.5171	2.3501	2.3400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.758	C1	C2	Cl7	111.923
C1	C2	H8	111.609	C2	C1	Cl3	111.311
C2	C1	H4	110.408	C2	C1	H5	109.033
Cl3	C1	H4	108.611	Cl3	C1	H5	107.709
H4	C1	H5	109.720	Cl6	C2	Cl7	111.118
Cl6	C2	H8	107.167	Cl7	C2	H8	107.191

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

using model chemistry: B1B95/6-31G*

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	-0.408
2	C	-0.363
3	Cl	-0.026
4	H	0.248
5	H	0.243
6	Cl	0.007
7	Cl	0.025
8	H	0.274

	x	y	z	Total
	-0.083	-1.388	-0.184	1.403
CHELPG
AIM
ESP

	x	y	z
x	9.442	0.940	-0.401
y	0.940	7.682	0.050
z	-0.401	0.050	5.135

<r²>	269.447
(<r²>)^1/2	16.415

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

using model chemistry: B1B95/6-31G*

States and conformations

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