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	hartrees
Energy at 0K	-1458.743114
Energy at 298.15K	-1458.746836
HF Energy	-1458.743114
Nuclear repulsion energy	337.464732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3069	0.40
2	A	3094	3047	0.78
3	A	3047	3001	5.94
4	A	1438	1416	6.39
5	A	1301	1281	5.92
6	A	1255	1236	16.45
7	A	1194	1176	16.69
8	A	1151	1133	3.35
9	A	1032	1016	3.77
10	A	915	901	22.36
11	A	726	715	11.12
12	A	672	662	130.99
13	A	624	614	61.88
14	A	377	371	7.88
15	A	317	312	1.62
16	A	245	241	0.92
17	A	176	173	3.53
18	A	104	102	3.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.659	-0.836	0.404
C2	-0.409	-0.077	-0.360
Cl3	2.311	-0.310	-0.094
H4	0.562	-0.671	1.477
H5	0.581	-1.899	0.175
Cl6	-1.999	-0.869	-0.015
Cl7	-0.452	1.660	0.081
H8	-0.263	-0.125	-1.437

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5168	1.8039	1.0896	1.0901	2.6907	2.7510	2.1786
C2	1.5168		2.7431	2.1610	2.1413	1.8093	1.7925	1.0876
Cl3	1.8039	2.7431		2.3786	2.3642	4.3466	3.3986	2.9096
H4	1.0896	2.1610	2.3786		1.7896	2.9703	2.8998	3.0773
H5	1.0901	2.1413	2.3642	1.7896		2.7838	3.7067	2.5415
Cl6	2.6907	1.8093	4.3466	2.9703	2.7838		2.9658	2.3636
Cl7	2.7510	1.7925	3.3986	2.8998	3.7067	2.9658		2.3504
H8	2.1786	1.0876	2.9096	3.0773	2.5415	2.3636	2.3504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.669	C1	C2	Cl7	112.196
C1	C2	H8	112.501	C2	C1	Cl3	111.097
C2	C1	H4	110.954	C2	C1	H5	109.357
Cl3	C1	H4	108.023	Cl3	C1	H5	106.954
H4	C1	H5	110.374	Cl6	C2	Cl7	110.857
Cl6	C2	H8	106.691	Cl7	C2	H8	106.819

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

using model chemistry: B97D3/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	-0.035
2	C	0.335
3	Cl	-0.271
4	H	0.198
5	H	0.194
6	Cl	-0.314
7	Cl	-0.283
8	H	0.177

	x	y	z	Total
	-0.064	-1.221	-0.094	1.226
CHELPG
AIM
ESP

	x	y	z
x	12.933	0.684	-0.193
y	0.684	10.866	-0.015
z	-0.193	-0.015	8.390

<r²>	274.467
(<r²>)^1/2	16.567

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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