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	hartrees
Energy at 0K	-1458.516894
Energy at 298.15K	-1458.520542
Nuclear repulsion energy	332.706398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	3089	0.16
2	A	3085	3069	0.54
3	A	3035	3019	4.63
4	A	1434	1426	6.52
5	A	1297	1290	8.20
6	A	1256	1249	23.22
7	A	1193	1187	21.60
8	A	1143	1137	4.07
9	A	1014	1009	3.30
10	A	909	905	27.61
11	A	714	710	12.88
12	A	656	653	139.75
13	A	613	610	71.73
14	A	372	370	9.13
15	A	310	308	1.97
16	A	241	240	1.23
17	A	173	172	4.31
18	A	102	102	3.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	-0.839	0.407
C2	-0.413	-0.076	-0.363
Cl3	2.349	-0.313	-0.094
H4	0.575	-0.678	1.488
H5	0.592	-1.909	0.175
Cl6	-2.022	-0.891	-0.015
Cl7	-0.470	1.687	0.081
H8	-0.270	-0.122	-1.447

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5313	1.8307	1.0969	1.0972	2.7237	2.7899	2.1988
C2	1.5313		2.7843	2.1824	2.1580	1.8369	1.8184	1.0950
Cl3	1.8307	2.7843		2.4049	2.3887	4.4090	3.4603	2.9533
H4	1.0969	2.1824	2.4049		1.8007	3.0079	2.9430	3.1047
H5	1.0972	2.1580	2.3887	1.8007		2.8109	3.7502	2.5621
Cl6	2.7237	1.8369	4.4090	3.0079	2.8109		3.0103	2.3900
Cl7	2.7899	1.8184	3.4603	2.9430	3.7502	3.0103		2.3764
H8	2.1988	1.0950	2.9533	3.1047	2.5621	2.3900	2.3764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.581	C1	C2	Cl7	112.509
C1	C2	H8	112.635	C2	C1	Cl3	111.516
C2	C1	H4	111.201	C2	C1	H5	109.254
Cl3	C1	H4	107.820	Cl3	C1	H5	106.639
H4	C1	H5	110.307	Cl6	C2	Cl7	110.878
Cl6	C2	H8	106.445	Cl7	C2	H8	106.659

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

using model chemistry: BLYP/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	-0.487
2	C	-0.178
3	Cl	0.010
4	H	0.221
5	H	0.213
6	Cl	-0.027
7	Cl	0.006
8	H	0.242

	x	y	z	Total
	-0.059	-1.335	-0.116	1.341
CHELPG
AIM
ESP

	x	y	z
x	11.947	0.899	-0.330
y	0.899	9.771	0.000
z	-0.330	0.000	7.069

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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