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	hartrees
Energy at 0K	-1458.614258
Energy at 298.15K	-1458.618082
Nuclear repulsion energy	336.761444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3071	0.08
2	A	3164	3051	0.78
3	A	3113	3002	4.75
4	A	1475	1422	7.25
5	A	1345	1297	7.87
6	A	1301	1255	21.71
7	A	1242	1197	22.52
8	A	1186	1143	3.92
9	A	1059	1021	3.17
10	A	945	911	28.25
11	A	768	741	15.74
12	A	713	688	143.30
13	A	658	634	43.86
14	A	387	373	8.20
15	A	328	316	1.49
16	A	253	244	1.33
17	A	180	173	4.28
18	A	107	103	3.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.668	-0.835	0.400
C2	-0.413	-0.077	-0.360
Cl3	2.321	-0.305	-0.093
H4	0.569	-0.680	1.475
H5	0.590	-1.897	0.168
Cl6	-1.998	-0.877	-0.014
Cl7	-0.465	1.662	0.081
H8	-0.265	-0.126	-1.437

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5228	1.8045	1.0900	1.0903	2.6985	2.7605	2.1785
C2	1.5228		2.7561	2.1659	2.1439	1.8088	1.7951	1.0882
Cl3	1.8045	2.7561		2.3806	2.3663	4.3575	3.4145	2.9193
H4	1.0900	2.1659	2.3806		1.7861	2.9741	2.9150	3.0784
H5	1.0903	2.1439	2.3663	1.7861		2.7883	3.7135	2.5381
Cl6	2.6985	1.8088	4.3575	2.9741	2.7883		2.9675	2.3647
Cl7	2.7605	1.7951	3.4145	2.9150	3.7135	2.9675		2.3536
H8	2.1785	1.0882	2.9193	3.0784	2.5381	2.3647	2.3536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.880	C1	C2	Cl7	112.345
C1	C2	H8	112.019	C2	C1	Cl3	111.571
C2	C1	H4	110.892	C2	C1	H5	109.129
Cl3	C1	H4	108.111	Cl3	C1	H5	107.059
H4	C1	H5	110.000	Cl6	C2	Cl7	110.856
Cl6	C2	H8	106.772	Cl7	C2	H8	106.852

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

using model chemistry: B3LYP/6-31+G**

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	-0.486
2	C	-0.190
3	Cl	0.010
4	H	0.225
5	H	0.216
6	Cl	-0.026
7	Cl	0.003
8	H	0.248

	x	y	z	Total
	-0.067	-1.373	-0.130	1.381
CHELPG
AIM
ESP

	x	y	z
x	11.043	0.859	-0.323
y	0.859	9.211	0.010
z	-0.323	0.010	6.737

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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