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	hartrees
Energy at 0K	-56.685234
Energy at 298.15K	-56.689232
Nuclear repulsion energy	89.336817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3377	3081	1.11
2	A	3361	3067	0.59
3	A	3278	2991	5.00
4	A	1603	1463	7.52
5	A	1471	1343	8.83
6	A	1417	1293	32.16
7	A	1350	1232	34.87
8	A	1291	1178	5.56
9	A	1167	1065	2.08
10	A	1030	940	24.29
11	A	803	733	32.00
12	A	740	675	157.44
13	A	687	627	46.28
14	A	400	365	11.72
15	A	341	311	1.65
16	A	262	239	2.56
17	A	188	171	7.98
18	A	104	95	6.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.668	-0.824	0.443
C2	-0.399	-0.089	-0.358
Cl3	2.363	-0.311	-0.105
H4	0.600	-0.610	1.496
H5	0.607	-1.883	0.258
Cl6	-2.026	-0.903	-0.024
Cl7	-0.489	1.691	0.079
H8	-0.244	-0.144	-1.419

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5236	1.8537	1.0761	1.0769	2.7359	2.7920	2.1823
C2	1.5236		2.7820	2.1694	2.1470	1.8501	1.8349	1.0734
Cl3	1.8537	2.7820		2.3999	2.3848	4.4297	3.4887	2.9239
H4	1.0761	2.1694	2.3999		1.7760	3.0485	2.9128	3.0700
H5	1.0769	2.1470	2.3848	1.7760		2.8242	3.7422	2.5609
Cl6	2.7359	1.8501	4.4297	3.0485	2.8242		3.0164	2.3872
Cl7	2.7920	1.8349	3.4887	2.9128	3.7422	3.0164		2.3815
H8	2.1823	1.0734	2.9239	3.0700	2.5609	2.3872	2.3815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.989	C1	C2	Cl7	112.140
C1	C2	H8	113.207	C2	C1	Cl3	110.541
C2	C1	H4	111.973	C2	C1	H5	110.117
Cl3	C1	H4	106.979	Cl3	C1	H5	105.859
H4	C1	H5	111.154	Cl6	C2	Cl7	109.885
Cl6	C2	H8	106.437	Cl7	C2	H8	107.018

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

using model chemistry: HF/CEP-121G

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	-0.360
2	C	-0.426
3	Cl	-0.028
4	H	0.236
5	H	0.234
6	Cl	0.028
7	Cl	0.046
8	H	0.269

	x	y	z	Total
	-0.071	-1.837	-0.089	1.840
CHELPG
AIM
ESP

	x	y	z
x	9.760	1.410	-0.728
y	1.410	7.783	0.056
z	-0.728	0.056	4.596

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-121G

States and conformations

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