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	hartrees
Energy at 0K	-1458.001237
Energy at 298.15K	-1458.005001
Nuclear repulsion energy	337.178483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	3072	0.43
2	A	3076	3048	1.19
3	A	3031	3003	5.55
4	A	1412	1399	6.90
5	A	1296	1285	7.25
6	A	1253	1241	18.25
7	A	1197	1186	18.07
8	A	1147	1137	6.58
9	A	1038	1029	4.28
10	A	913	905	31.89
11	A	746	739	15.53
12	A	696	690	148.21
13	A	641	635	54.50
14	A	377	373	8.09
15	A	322	320	1.53
16	A	250	247	1.03
17	A	174	173	4.25
18	A	110	109	3.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.659	-0.843	0.392
C2	-0.415	-0.076	-0.364
Cl3	2.312	-0.312	-0.090
H4	0.554	-0.694	1.474
H5	0.580	-1.909	0.148
Cl6	-2.003	-0.865	-0.012
Cl7	-0.446	1.662	0.081
H8	-0.271	-0.123	-1.449

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5204	1.8021	1.0966	1.0969	2.6921	2.7546	2.1845
C2	1.5204		2.7504	2.1673	2.1474	1.8080	1.7943	1.0949
Cl3	1.8021	2.7504		2.3833	2.3680	4.3508	3.3952	2.9248
H4	1.0966	2.1673	2.3833		1.7989	2.9620	2.9128	3.0898
H5	1.0969	2.1474	2.3680	1.7989		2.7906	3.7158	2.5427
Cl6	2.6921	1.8080	4.3508	2.9620	2.7906		2.9693	2.3696
Cl7	2.7546	1.7943	3.3952	2.9128	3.7158	2.9693		2.3570
H8	2.1845	1.0949	2.9248	3.0898	2.5427	2.3696	2.3570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.649	C1	C2	Cl7	112.141
C1	C2	H8	112.266	C2	C1	Cl3	111.467
C2	C1	H4	110.777	C2	C1	H5	109.190
Cl3	C1	H4	108.133	Cl3	C1	H5	107.012
H4	C1	H5	110.189	Cl6	C2	Cl7	111.028
Cl6	C2	H8	106.845	Cl7	C2	H8	106.820

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

using model chemistry: PBEPBE/6-311G**

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	-0.296
2	C	-0.357
3	Cl	-0.050
4	H	0.220
5	H	0.215
6	Cl	-0.005
7	Cl	0.015
8	H	0.259

	x	y	z	Total
	-0.059	-1.339	-0.138	1.348
CHELPG
AIM
ESP

	x	y	z
x	10.764	1.087	-0.397
y	1.087	8.548	-0.020
z	-0.397	-0.020	5.397

<r²>	275.411
(<r²>)^1/2	16.596

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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