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	hartrees
Energy at 0K	-1458.020913
Energy at 298.15K	-1458.024821
HF Energy	-1457.804872
Nuclear repulsion energy	338.841363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3061	0.55
2	A	3204	3041	1.13
3	A	3153	2993	5.39
4	A	1517	1440	6.27
5	A	1384	1313	8.53
6	A	1340	1272	20.88
7	A	1281	1216	24.84
8	A	1217	1155	4.50
9	A	1087	1032	2.75
10	A	972	923	27.65
11	A	803	762	16.58
12	A	749	711	131.01
13	A	684	649	33.32
14	A	394	374	7.69
15	A	338	321	1.22
16	A	260	247	1.45
17	A	183	174	4.25
18	A	113	107	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.663	-0.839	0.392
C2	-0.415	-0.077	-0.363
Cl3	2.304	-0.305	-0.090
H4	0.554	-0.692	1.465
H5	0.582	-1.899	0.154
Cl6	-1.991	-0.862	-0.012
Cl7	-0.451	1.650	0.081
H8	-0.264	-0.129	-1.438

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5209	1.7916	1.0888	1.0890	2.6852	2.7450	2.1711
C2	1.5209		2.7416	2.1583	2.1399	1.7956	1.7839	1.0868
Cl3	1.7916	2.7416		2.3732	2.3591	4.3317	3.3822	2.9054
H4	1.0888	2.1583	2.3732		1.7826	2.9478	2.8998	3.0683
H5	1.0890	2.1399	2.3591	1.7826		2.7791	3.6969	2.5261
Cl6	2.6852	1.7956	4.3317	2.9478	2.7791		2.9483	2.3563
Cl7	2.7450	1.7839	3.3822	2.8998	3.6969	2.9483		2.3473
H8	2.1711	1.0868	2.9054	3.0683	2.5261	2.3563	2.3473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.835	C1	C2	Cl7	112.083
C1	C2	H8	111.644	C2	C1	Cl3	111.458
C2	C1	H4	110.498	C2	C1	H5	109.030
Cl3	C1	H4	108.481	Cl3	C1	H5	107.440
H4	C1	H5	109.878	Cl6	C2	Cl7	110.909
Cl6	C2	H8	107.088	Cl7	C2	H8	107.193

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

using model chemistry: B2PLYP/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	-0.371
2	C	-0.315
3	Cl	-0.048
4	H	0.240
5	H	0.236
6	Cl	-0.013
7	Cl	0.006
8	H	0.266

	x	y	z
x	9.324	0.963	-0.431
y	0.963	7.632	0.056
z	-0.431	0.056	5.085

<r²>	272.783
(<r²>)^1/2	16.516

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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