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	hartrees
Energy at 0K	-1456.041132
Energy at 298.15K	-1456.045245
HF Energy	-1456.041132
Nuclear repulsion energy	341.283997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3331	3019	1.85
2	A	3316	3005	0.86
3	A	3258	2953	7.97
4	A	1603	1453	5.91
5	A	1471	1333	8.01
6	A	1414	1282	22.54
7	A	1353	1226	28.25
8	A	1285	1165	4.00
9	A	1143	1036	2.38
10	A	1027	931	28.10
11	A	858	778	27.99
12	A	798	723	137.02
13	A	729	661	31.59
14	A	416	377	7.22
15	A	359	325	1.19
16	A	276	250	1.19
17	A	196	178	4.11
18	A	114	104	3.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.684	-0.805	0.408
C2	-0.412	-0.080	-0.346
Cl3	2.303	-0.284	-0.098
H4	0.579	-0.635	1.464
H5	0.602	-1.859	0.213
Cl6	-1.960	-0.882	-0.019
Cl7	-0.494	1.633	0.079
H8	-0.242	-0.139	-1.402

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5159	1.7740	1.0746	1.0746	2.6798	2.7282	2.1402
C2	1.5159		2.7342	2.1372	2.1222	1.7733	1.7671	1.0711
Cl3	1.7740	2.7342		2.3521	2.3387	4.3053	3.3953	2.8636
H4	1.0746	2.1372	2.3521		1.7506	2.9510	2.8660	3.0225
H5	1.0746	2.1222	2.3387	1.7506		2.7515	3.6621	2.5055
Cl6	2.6798	1.7733	4.3053	2.9510	2.7515		2.9127	2.3272
Cl7	2.7282	1.7671	3.3953	2.8660	3.6621	2.9127		2.3227
H8	2.1402	1.0711	2.8636	3.0225	2.5055	2.3272	2.3227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	108.872	C1	C2	Cl7	112.179
C1	C2	H8	110.462	C2	C1	Cl3	112.185
C2	C1	H4	110.013	C2	C1	H5	108.818
Cl3	C1	H4	108.831	Cl3	C1	H5	107.837
H4	C1	H5	109.090	Cl6	C2	Cl7	110.711
Cl6	C2	H8	107.209	Cl7	C2	H8	107.288

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

using model chemistry: HF/Def2TZVPP

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	-0.018
2	C	0.127
3	Cl	-0.155
4	H	0.095
5	H	0.099
6	Cl	-0.126
7	Cl	-0.109
8	H	0.088

	x	y	z	Total
	-0.076	-1.371	-0.107	1.378
CHELPG
AIM
ESP

	x	y	z
x	10.303	0.814	-0.359
y	0.814	8.729	0.015
z	-0.359	0.015	6.437

<r²>	269.876
(<r²>)^1/2	16.428

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

using model chemistry: HF/Def2TZVPP

States and conformations

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