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	hartrees
Energy at 0K	-57.883825
Energy at 298.15K	-57.887605
Nuclear repulsion energy	90.004331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3073	3.36
2	A	3149	3053	1.59
3	A	3095	3000	8.52
4	A	1476	1431	5.93
5	A	1344	1303	10.08
6	A	1295	1255	24.23
7	A	1235	1197	26.86
8	A	1177	1141	5.85
9	A	1051	1019	2.90
10	A	938	910	28.88
11	A	760	737	16.07
12	A	710	689	153.62
13	A	658	638	40.81
14	A	378	367	8.55
15	A	321	312	1.35
16	A	246	239	1.43
17	A	175	170	4.46
18	A	107	104	3.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.667	-0.840	0.408
C2	-0.413	-0.077	-0.365
Cl3	2.334	-0.309	-0.095
H4	0.568	-0.675	1.483
H5	0.589	-1.906	0.181
Cl6	-2.012	-0.881	-0.015
Cl7	-0.464	1.673	0.082
H8	-0.263	-0.128	-1.443

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5326	1.8197	1.0916	1.0922	2.7128	2.7761	2.1914
C2	1.5326		2.7699	2.1760	2.1560	1.8232	1.8074	1.0897
Cl3	1.8197	2.7699		2.3956	2.3805	4.3836	3.4337	2.9318
H4	1.0916	2.1760	2.3956		1.7918	2.9904	2.9227	3.0906
H5	1.0922	2.1560	2.3805	1.7918		2.8028	3.7325	2.5547
Cl6	2.7128	1.8232	4.3836	2.9904	2.8028		2.9882	2.3798
Cl7	2.7761	1.8074	3.4337	2.9227	3.7325	2.9882		2.3689
H8	2.1914	1.0897	2.9318	3.0906	2.5547	2.3798	2.3689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.563	C1	C2	Cl7	112.175
C1	C2	H8	112.274	C2	C1	Cl3	111.144
C2	C1	H4	110.920	C2	C1	H5	109.303
Cl3	C1	H4	108.123	Cl3	C1	H5	107.005
H4	C1	H5	110.267	Cl6	C2	Cl7	110.783
Cl6	C2	H8	106.853	Cl7	C2	H8	107.092

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

using model chemistry: B3LYP/CEP-121G*

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	-0.337
2	C	-0.168
3	Cl	-0.091
4	H	0.229
5	H	0.226
6	Cl	-0.062
7	Cl	-0.048
8	H	0.251

	x	y	z	Total
	-0.090	-1.322	-0.128	1.331
CHELPG
AIM
ESP

	x	y	z
x	10.722	0.971	-0.374
y	0.971	8.759	-0.007
z	-0.374	-0.007	5.974

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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