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	hartrees
Energy at 0K	-1455.817766
Energy at 298.15K	-1455.821507
Nuclear repulsion energy	327.495173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3091	0.08
2	A	3226	3077	0.38
3	A	3155	3009	2.30
4	A	1538	1467	8.86
5	A	1388	1324	5.58
6	A	1343	1281	19.00
7	A	1262	1203	22.39
8	A	1212	1156	2.80
9	A	1109	1057	2.79
10	A	967	922	20.28
11	A	742	708	16.04
12	A	684	652	98.40
13	A	625	596	29.02
14	A	377	360	8.07
15	A	313	299	0.77
16	A	242	230	1.95
17	A	174	166	5.53
18	A	102	97	4.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.652	-0.852	0.424
C2	-0.398	-0.096	-0.367
Cl3	2.385	-0.330	-0.097
H4	0.572	-0.662	1.496
H5	0.587	-1.921	0.212
Cl6	-2.069	-0.891	-0.018
Cl7	-0.458	1.716	0.079
H8	-0.256	-0.146	-1.445

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5170	1.8824	1.0913	1.0920	2.7579	2.8186	2.1941
C2	1.5170		2.8061	2.1749	2.1532	1.8829	1.8669	1.0885
Cl3	1.8824	2.8061		2.4352	2.4202	4.4899	3.5070	2.9703
H4	1.0913	2.1749	2.4352		1.7986	3.0531	2.9527	3.0976
H5	1.0920	2.1532	2.4202	1.7986		2.8583	3.7862	2.5693
Cl6	2.7579	1.8829	4.4899	3.0531	2.8583		3.0660	2.4245
Cl7	2.8186	1.8669	3.5070	2.9527	3.7862	3.0660		2.4151
H8	2.1941	1.0885	2.9703	3.0976	2.5693	2.4245	2.4151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.938	C1	C2	Cl7	112.399
C1	C2	H8	113.710	C2	C1	Cl3	110.816
C2	C1	H4	111.957	C2	C1	H5	110.172
Cl3	C1	H4	106.924	Cl3	C1	H5	105.827
H4	C1	H5	110.928	Cl6	C2	Cl7	109.700
Cl6	C2	H8	106.264	Cl7	C2	H8	106.626

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	-0.420
2	C	-0.461
3	Cl	-0.027
4	H	0.267
5	H	0.264
6	Cl	0.024
7	Cl	0.052
8	H	0.301

	x	y	z	Total
	-0.081	-1.901	-0.153	1.909
CHELPG
AIM
ESP

	x	y	z
x	9.601	1.374	-0.695
y	1.374	7.480	0.102
z	-0.695	0.102	4.323

<r²>	291.481
(<r²>)^1/2	17.073

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)