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	hartrees
Energy at 0K	-1458.018759
Energy at 298.15K	-1458.022676
HF Energy	-1458.018759
Nuclear repulsion energy	340.427222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3052	0.16
2	A	3187	3029	1.05
3	A	3139	2983	4.99
4	A	1493	1419	8.04
5	A	1368	1300	8.15
6	A	1324	1258	18.31
7	A	1267	1204	21.15
8	A	1208	1148	4.62
9	A	1091	1037	3.76
10	A	963	915	32.30
11	A	810	770	16.66
12	A	763	725	137.76
13	A	691	657	32.51
14	A	394	374	7.63
15	A	341	324	1.36
16	A	261	248	1.53
17	A	182	173	4.37
18	A	114	108	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	-0.840	0.385
C2	-0.416	-0.075	-0.362
Cl3	2.290	-0.304	-0.088
H4	0.547	-0.702	1.462
H5	0.576	-1.900	0.140
Cl6	-1.983	-0.855	-0.011
Cl7	-0.443	1.643	0.082
H8	-0.266	-0.126	-1.441

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5174	1.7800	1.0914	1.0916	2.6732	2.7338	2.1683
C2	1.5174		2.7298	2.1563	2.1377	1.7856	1.7741	1.0898
Cl3	1.7800	2.7298		2.3666	2.3532	4.3097	3.3604	2.8977
H4	1.0914	2.1563	2.3666		1.7845	2.9320	2.8957	3.0690
H5	1.0916	2.1377	2.3532	1.7845		2.7692	3.6873	2.5211
Cl6	2.6732	1.7856	4.3097	2.9320	2.7692		2.9355	2.3501
Cl7	2.7338	1.7741	3.3604	2.8957	3.6873	2.9355		2.3404
H8	2.1683	1.0898	2.8977	3.0690	2.5211	2.3501	2.3404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.782	C1	C2	Cl7	112.074
C1	C2	H8	111.480	C2	C1	Cl3	111.511
C2	C1	H4	110.418	C2	C1	H5	108.942
Cl3	C1	H4	108.628	Cl3	C1	H5	107.637
H4	C1	H5	109.652	Cl6	C2	Cl7	111.104
Cl6	C2	H8	107.139	Cl7	C2	H8	107.179

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

using model chemistry: PBE1PBE/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	-0.433
2	C	-0.383
3	Cl	-0.022
4	H	0.258
5	H	0.254
6	Cl	0.012
7	Cl	0.030
8	H	0.284

	x	y	z	Total
	-0.074	-1.387	-0.172	1.400
CHELPG
AIM
ESP

	x	y	z
x	9.379	0.931	-0.405
y	0.931	7.664	0.048
z	-0.405	0.048	5.123

<r²>	270.081
(<r²>)^1/2	16.434

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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