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	hartrees
Energy at 0K	-1455.819661
Energy at 298.15K	-1455.823632
Nuclear repulsion energy	332.137313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3413	3081	1.34
2	A	3398	3068	1.19
3	A	3319	2997	2.44
4	A	1630	1472	11.24
5	A	1480	1336	8.07
6	A	1429	1290	26.11
7	A	1351	1220	35.75
8	A	1303	1176	2.42
9	A	1174	1060	2.57
10	A	1032	932	27.02
11	A	794	717	31.10
12	A	730	659	151.76
13	A	679	613	44.77
14	A	407	367	9.81
15	A	340	307	1.26
16	A	263	237	2.34
17	A	191	172	7.47
18	A	105	95	6.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.657	-0.824	0.438
C2	-0.391	-0.094	-0.356
Cl3	2.359	-0.312	-0.102
H4	0.591	-0.616	1.489
H5	0.601	-1.881	0.252
Cl6	-2.026	-0.896	-0.024
Cl7	-0.483	1.687	0.078
H8	-0.241	-0.147	-1.414

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5040	1.8575	1.0739	1.0746	2.7236	2.7813	2.1661
C2	1.5040		2.7708	2.1542	2.1327	1.8507	1.8353	1.0703
Cl3	1.8575	2.7708		2.3979	2.3827	4.4246	3.4796	2.9165
H4	1.0739	2.1542	2.3979		1.7695	3.0360	2.9065	3.0558
H5	1.0746	2.1327	2.3827	1.7695		2.8195	3.7333	2.5476
Cl6	2.7236	1.8507	4.4246	3.0360	2.8195		3.0104	2.3833
Cl7	2.7813	1.8353	3.4796	2.9065	3.7333	3.0104		2.3769
H8	2.1661	1.0703	2.9165	3.0558	2.5476	2.3833	2.3769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	108.114	C1	C2	Cl7	112.417
C1	C2	H8	113.517	C2	C1	Cl3	110.591
C2	C1	H4	112.291	C2	C1	H5	110.499
Cl3	C1	H4	106.702	Cl3	C1	H5	105.583
H4	C1	H5	110.900	Cl6	C2	Cl7	109.512
Cl6	C2	H8	106.265	Cl7	C2	H8	106.803

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

using model chemistry: HF/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	-0.429
2	C	-0.495
3	Cl	-0.018
4	H	0.267
5	H	0.264
6	Cl	0.040
7	Cl	0.067
8	H	0.303

	x	y	z	Total
	-0.073	-1.825	-0.091	1.829
CHELPG
AIM
ESP

	x	y	z
x	9.430	1.418	-0.769
y	1.418	7.388	0.099
z	-0.769	0.099	4.199

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-31G

States and conformations

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