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	hartrees
Energy at 0K	-1456.064238
Energy at 298.15K	-1456.068354
Nuclear repulsion energy	340.774049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3331	3033	1.54
2	A	3316	3019	0.95
3	A	3257	2965	7.65
4	A	1603	1459	6.13
5	A	1470	1338	7.65
6	A	1412	1286	23.23
7	A	1351	1230	27.80
8	A	1284	1169	3.63
9	A	1144	1041	2.29
10	A	1027	935	26.91
11	A	854	778	28.28
12	A	794	723	137.24
13	A	727	662	30.90
14	A	415	378	7.31
15	A	358	325	1.24
16	A	274	250	1.17
17	A	195	178	4.11
18	A	114	103	3.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.676	-0.819	0.407
C2	-0.407	-0.081	-0.354
Cl3	2.301	-0.285	-0.096
H4	0.582	-0.652	1.466
H5	0.608	-1.870	0.191
Cl6	-1.966	-0.875	-0.017
Cl7	-0.485	1.634	0.080
H8	-0.253	-0.133	-1.414

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5154	1.7833	1.0758	1.0760	2.6764	2.7331	2.1565
C2	1.5154		2.7288	2.1489	2.1281	1.7814	1.7713	1.0725
Cl3	1.7833	2.7288		2.3512	2.3370	4.3089	3.3883	2.8787
H4	1.0758	2.1489	2.3512		1.7639	2.9571	2.8783	3.0434
H5	1.0760	2.1281	2.3370	1.7639		2.7679	3.6727	2.5173
Cl6	2.6764	1.7814	4.3089	2.9571	2.7679		2.9153	2.3320
Cl7	2.7331	1.7713	3.3883	2.8783	3.6727	2.9153		2.3258
H8	2.1565	1.0725	2.8787	3.0434	2.5173	2.3320	2.3258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	108.279	C1	C2	Cl7	112.287
C1	C2	H8	111.738	C2	C1	Cl3	111.374
C2	C1	H4	110.915	C2	C1	H5	109.243
Cl3	C1	H4	108.079	Cl3	C1	H5	107.029
H4	C1	H5	110.121	Cl6	C2	Cl7	110.285
Cl6	C2	H8	106.958	Cl7	C2	H8	107.168

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.262
2	C	0.238
3	Cl	-0.296
4	H	0.327
5	H	0.314
6	Cl	-0.322
7	Cl	-0.292
8	H	0.293

	x	y	z	Total
	-0.082	-1.358	-0.100	1.364
CHELPG
AIM
ESP

	x	y	z
x	11.414	0.679	-0.269
y	0.679	9.804	0.001
z	-0.269	0.001	7.655

<r²>	270.706
(<r²>)^1/2	16.453

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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