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	hartrees
Energy at 0K	-1458.671483
Energy at 298.15K	-1458.675292
Nuclear repulsion energy	336.544792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3076	0.43
2	A	3149	3055	0.79
3	A	3097	3004	5.00
4	A	1442	1399	5.87
5	A	1318	1278	7.81
6	A	1266	1228	17.69
7	A	1204	1168	19.78
8	A	1158	1124	4.21
9	A	1061	1029	4.90
10	A	928	900	25.63
11	A	764	741	13.28
12	A	713	692	139.65
13	A	656	636	41.98
14	A	384	373	7.94
15	A	327	317	1.32
16	A	251	244	1.26
17	A	178	173	3.90
18	A	105	102	3.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.665	-0.839	0.398
C2	-0.412	-0.080	-0.362
Cl3	2.320	-0.307	-0.092
H4	0.563	-0.684	1.479
H5	0.587	-1.909	0.163
Cl6	-2.004	-0.871	-0.013
Cl7	-0.458	1.662	0.081
H8	-0.266	-0.127	-1.447

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5211	1.8057	1.0973	1.0977	2.7005	2.7600	2.1853
C2	1.5211		2.7542	2.1691	2.1489	1.8117	1.7979	1.0954
Cl3	1.8057	2.7542		2.3871	2.3731	4.3608	3.4090	2.9246
H4	1.0973	2.1691	2.3871		1.7983	2.9747	2.9154	3.0915
H5	1.0977	2.1489	2.3731	1.7983		2.7965	3.7213	2.5476
Cl6	2.7005	1.8117	4.3608	2.9747	2.7965		2.9691	2.3722
Cl7	2.7600	1.7979	3.4090	2.9154	3.7213	2.9691		2.3608
H8	2.1853	1.0954	2.9246	3.0915	2.5476	2.3722	2.3608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.929	C1	C2	Cl7	112.253
C1	C2	H8	112.253	C2	C1	Cl3	111.471
C2	C1	H4	110.827	C2	C1	H5	109.215
Cl3	C1	H4	108.129	Cl3	C1	H5	107.106
H4	C1	H5	110.017	Cl6	C2	Cl7	110.682
Cl6	C2	H8	106.769	Cl7	C2	H8	106.839

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

using model chemistry: B3LYP/cc-pVDZ

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	0.026
2	C	-0.113
3	Cl	-0.107
4	H	0.090
5	H	0.088
6	Cl	-0.057
7	Cl	-0.042
8	H	0.114

	x	y	z	Total
	-0.065	-1.287	-0.132	1.295
CHELPG
AIM
ESP

	x	y	z
x	9.717	0.972	-0.393
y	0.972	7.903	-0.003
z	-0.393	-0.003	5.219

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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