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	hartrees
Energy at 0K	-1458.530725
Energy at 298.15K	-1458.534393
Nuclear repulsion energy	328.345120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3112	2.88
2	A	3221	3097	0.34
3	A	3145	3023	4.35
4	A	1485	1428	11.78
5	A	1340	1288	5.01
6	A	1299	1248	17.95
7	A	1228	1180	13.77
8	A	1175	1130	1.53
9	A	1090	1048	4.96
10	A	949	912	25.74
11	A	713	686	13.09
12	A	663	637	130.15
13	A	620	596	39.43
14	A	374	360	10.38
15	A	307	295	1.34
16	A	238	228	1.96
17	A	172	166	5.89
18	A	102	98	4.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.645	-0.854	0.424
C2	-0.399	-0.090	-0.371
Cl3	2.376	-0.333	-0.096
H4	0.567	-0.664	1.494
H5	0.583	-1.921	0.208
Cl6	-2.067	-0.884	-0.018
Cl7	-0.449	1.710	0.081
H8	-0.261	-0.142	-1.448

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5187	1.8809	1.0897	1.0909	2.7482	2.8092	2.1983
C2	1.5187		2.7990	2.1773	2.1574	1.8808	1.8566	1.0870
Cl3	1.8809	2.7990		2.4315	2.4148	4.4776	3.4911	2.9692
H4	1.0897	2.1773	2.4315		1.7989	3.0453	2.9439	3.1005
H5	1.0909	2.1574	2.4148	1.7989		2.8547	3.7778	2.5731
Cl6	2.7482	1.8808	4.4776	3.0453	2.8547		3.0591	2.4198
Cl7	2.8092	1.8566	3.4911	2.9439	3.7778	3.0591		2.4089
H8	2.1983	1.0870	2.9692	3.1005	2.5731	2.4198	2.4089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.407	C1	C2	Cl7	112.286
C1	C2	H8	114.031	C2	C1	Cl3	110.385
C2	C1	H4	112.133	C2	C1	H5	110.456
Cl3	C1	H4	106.832	Cl3	C1	H5	105.600
H4	C1	H5	111.174	Cl6	C2	Cl7	109.870
Cl6	C2	H8	106.135	Cl7	C2	H8	106.915

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

using model chemistry: B3LYP/SDD

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	-0.445
2	C	-0.428
3	Cl	-0.039
4	H	0.285
5	H	0.273
6	Cl	0.003
7	Cl	0.030
8	H	0.321

	x	y	z	Total
	-0.065	-1.593	-0.122	1.599
CHELPG
AIM
ESP

	x	y	z
x	9.436	1.342	-0.631
y	1.342	7.239	0.057
z	-0.631	0.057	4.081

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/SDD

States and conformations

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