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	hartrees
Energy at 0K	-1451.918627
Energy at 298.15K	-1451.922418
Nuclear repulsion energy	335.758876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3076	0.04
2	A	3177	3057	0.54
3	A	3126	3007	2.57
4	A	1523	1465	11.60
5	A	1364	1313	6.05
6	A	1329	1278	11.87
7	A	1254	1207	17.49
8	A	1220	1174	2.39
9	A	1029	990	1.90
10	A	949	913	27.32
11	A	744	716	10.52
12	A	689	663	126.95
13	A	637	613	50.01
14	A	390	375	8.15
15	A	326	313	1.25
16	A	253	243	1.30
17	A	182	175	4.39
18	A	104	100	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.657	-0.853	0.404
C2	-0.412	-0.083	-0.372
Cl3	2.321	-0.316	-0.092
H4	0.549	-0.685	1.474
H5	0.578	-1.915	0.171
Cl6	-2.022	-0.855	-0.013
Cl7	-0.436	1.663	0.082
H8	-0.257	-0.142	-1.446

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5282	1.8172	1.0891	1.0900	2.7117	2.7624	2.1822
C2	1.5282		2.7566	2.1660	2.1517	1.8219	1.8051	1.0869
Cl3	1.8172	2.7566		2.3934	2.3796	4.3773	3.3985	2.9169
H4	1.0891	2.1660	2.3934		1.7922	2.9754	2.9020	3.0775
H5	1.0900	2.1517	2.3796	1.7922		2.8143	3.7206	2.5412
Cl6	2.7117	1.8219	4.3773	2.9754	2.8143		2.9783	2.3830
Cl7	2.7624	1.8051	3.3985	2.9020	3.7206	2.9783		2.3720
H8	2.1822	1.0869	2.9169	3.0775	2.5412	2.3830	2.3720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.760	C1	C2	Cl7	111.669
C1	C2	H8	112.014	C2	C1	Cl3	110.677
C2	C1	H4	110.576	C2	C1	H5	109.394
Cl3	C1	H4	108.262	Cl3	C1	H5	107.214
H4	C1	H5	110.660	Cl6	C2	Cl7	110.404
Cl6	C2	H8	107.309	Cl7	C2	H8	107.609

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

using model chemistry: B3LYP/3-21G*

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	-0.468
2	C	-0.417
3	Cl	-0.025
4	H	0.280
5	H	0.277
6	Cl	0.012
7	Cl	0.033
8	H	0.308

	x	y	z	Total
	-0.052	-1.430	-0.152	1.439
CHELPG
AIM
ESP

	x	y	z
x	9.395	1.043	-0.466
y	1.043	7.494	0.069
z	-0.466	0.069	4.801

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G*

States and conformations

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