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	hartrees
Energy at 0K	-1458.702196
Energy at 298.15K	-1458.705919
HF Energy	-1458.702196
Nuclear repulsion energy	335.950629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3083	1.06
2	A	3106	3061	0.72
3	A	3055	3011	5.76
4	A	1441	1420	6.12
5	A	1313	1294	7.79
6	A	1266	1248	21.43
7	A	1204	1187	22.17
8	A	1156	1139	4.74
9	A	1036	1021	3.97
10	A	919	906	24.98
11	A	724	713	11.38
12	A	668	659	140.96
13	A	622	613	70.20
14	A	379	373	9.53
15	A	315	311	1.78
16	A	245	242	1.12
17	A	177	174	4.27
18	A	107	105	3.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.654	-0.839	0.404
C2	-0.409	-0.076	-0.362
Cl3	2.321	-0.317	-0.093
H4	0.557	-0.675	1.477
H5	0.575	-1.902	0.171
Cl6	-2.010	-0.872	-0.015
Cl7	-0.448	1.671	0.081
H8	-0.265	-0.125	-1.439

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5163	1.8149	1.0903	1.0909	2.6973	2.7599	2.1793
C2	1.5163		2.7538	2.1621	2.1414	1.8209	1.8021	1.0883
Cl3	1.8149	2.7538		2.3881	2.3722	4.3666	3.4129	2.9211
H4	1.0903	2.1621	2.3881		1.7914	2.9757	2.9095	3.0794
H5	1.0909	2.1414	2.3722	1.7914		2.7884	3.7169	2.5404
Cl6	2.6973	1.8209	4.3666	2.9757	2.7884		2.9857	2.3731
Cl7	2.7599	1.8021	3.4129	2.9095	3.7169	2.9857		2.3597
H8	2.1793	1.0883	2.9211	3.0794	2.5404	2.3731	2.3597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.498	C1	C2	Cl7	112.261
C1	C2	H8	112.553	C2	C1	Cl3	111.196
C2	C1	H4	111.029	C2	C1	H5	109.357
Cl3	C1	H4	107.957	Cl3	C1	H5	106.784
H4	C1	H5	110.427	Cl6	C2	Cl7	110.990
Cl6	C2	H8	106.590	Cl7	C2	H8	106.839

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

using model chemistry: B97D3/TZVP

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	-0.208
2	C	-0.108
3	Cl	-0.103
4	H	0.173
5	H	0.169
6	Cl	-0.075
7	Cl	-0.053
8	H	0.205

	x	y	z	Total
	-0.065	-1.312	-0.114	1.318
CHELPG
AIM
ESP

	x	y	z
x	10.838	0.996	-0.360
y	0.996	8.840	0.029
z	-0.360	0.029	6.056

<r²>	276.651
(<r²>)^1/2	16.633

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

using model chemistry: B97D3/TZVP

States and conformations

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