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	hartrees
Energy at 0K	-1457.898268
Energy at 298.15K	-1457.902018
Nuclear repulsion energy	336.853263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3073	0.30
2	A	3086	3044	0.86
3	A	3042	3000	4.81
4	A	1427	1408	7.14
5	A	1300	1282	8.39
6	A	1255	1238	17.78
7	A	1196	1180	18.68
8	A	1148	1132	4.44
9	A	1040	1026	4.80
10	A	916	903	30.24
11	A	753	742	14.48
12	A	703	693	145.34
13	A	647	638	47.17
14	A	378	373	8.53
15	A	323	319	1.66
16	A	249	245	1.45
17	A	174	172	4.33
18	A	109	107	3.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.661	-0.844	0.391
C2	-0.416	-0.073	-0.364
Cl3	2.313	-0.312	-0.089
H4	0.551	-0.702	1.475
H5	0.576	-1.912	0.143
Cl6	-2.004	-0.867	-0.011
Cl7	-0.446	1.664	0.082
H8	-0.271	-0.122	-1.452

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5248	1.8011	1.0989	1.0993	2.6950	2.7594	2.1873
C2	1.5248		2.7538	2.1709	2.1501	1.8097	1.7941	1.0979
Cl3	1.8011	2.7538		2.3883	2.3735	4.3533	3.3988	2.9276
H4	1.0989	2.1709	2.3883		1.7993	2.9601	2.9211	3.0944
H5	1.0993	2.1501	2.3735	1.7993		2.7874	3.7200	2.5429
Cl6	2.6950	1.8097	4.3533	2.9601	2.7874		2.9734	2.3733
Cl7	2.7594	1.7941	3.3988	2.9211	3.7200	2.9734		2.3604
H8	2.1873	1.0979	2.9276	3.0944	2.5429	2.3733	2.3604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.538	C1	C2	Cl7	112.238
C1	C2	H8	111.997	C2	C1	Cl3	111.517
C2	C1	H4	110.623	C2	C1	H5	108.965
Cl3	C1	H4	108.443	Cl3	C1	H5	107.352
H4	C1	H5	109.879	Cl6	C2	Cl7	111.192
Cl6	C2	H8	106.855	Cl7	C2	H8	106.929

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

using model chemistry: PBEPBE/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	-0.321
2	C	-0.326
3	Cl	-0.027
4	H	0.207
5	H	0.202
6	Cl	0.005
7	Cl	0.026
8	H	0.233

	x	y	z	Total
	-0.058	-1.341	-0.161	1.352
CHELPG
AIM
ESP

	x	y	z
x	10.018	0.956	-0.382
y	0.956	8.040	0.040
z	-0.382	0.040	5.270

<r²>	275.130
(<r²>)^1/2	16.587

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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