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	hartrees
Energy at 0K	-1458.598065
Energy at 298.15K	-1458.601797
HF Energy	-1458.598065
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3076	2.03
2	A	3113	3052	1.20
3	A	3064	3004	6.82
4	A	1466	1437	5.71
5	A	1331	1305	9.15
6	A	1288	1263	21.57
7	A	1229	1205	23.11
8	A	1174	1151	4.65
9	A	1040	1020	3.56
10	A	931	912	27.85
11	A	736	721	12.43
12	A	679	666	147.40
13	A	632	619	67.38
14	A	382	375	9.63
15	A	320	314	1.88
16	A	250	245	1.29
17	A	178	174	4.30
18	A	109	107	3.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.659	-0.843	0.398
C2	-0.414	-0.073	-0.364
Cl3	2.317	-0.315	-0.091
H4	0.553	-0.691	1.476
H5	0.575	-1.908	0.158
Cl6	-2.008	-0.869	-0.013
Cl7	-0.446	1.668	0.082
H8	-0.268	-0.124	-1.446

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5253	1.8070	1.0946	1.0952	2.6989	2.7619	2.1854
C2	1.5253		2.7556	2.1693	2.1492	1.8155	1.7973	1.0930
Cl3	1.8070	2.7556		2.3896	2.3740	4.3609	3.4055	2.9243
H4	1.0946	2.1693	2.3896		1.7949	2.9682	2.9172	3.0880
H5	1.0952	2.1492	2.3740	1.7949		2.7892	3.7200	2.5429
Cl6	2.6989	1.8155	4.3609	2.9682	2.7892		2.9807	2.3742
Cl7	2.7619	1.7973	3.4055	2.9172	3.7200	2.9807		2.3610
H8	2.1854	1.0930	2.9243	3.0880	2.5429	2.3742	2.3610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.462	C1	C2	Cl7	112.194
C1	C2	H8	112.109	C2	C1	Cl3	111.292
C2	C1	H4	110.714	C2	C1	H5	109.100
Cl3	C1	H4	108.371	Cl3	C1	H5	107.205
H4	C1	H5	110.094	Cl6	C2	Cl7	111.182
Cl6	C2	H8	106.788	Cl7	C2	H8	107.011

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

using model chemistry: B97D3/6-31G*

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	-0.367
2	C	-0.315
3	Cl	-0.040
4	H	0.233
5	H	0.229
6	Cl	-0.010
7	Cl	0.013
8	H	0.257

	x	y	z	Total
	-0.060	-1.350	-0.151	1.360
CHELPG
AIM
ESP

	x	y	z
x	9.974	0.980	-0.397
y	0.980	7.978	0.045
z	-0.397	0.045	5.197

<r²>	275.834
(<r²>)^1/2	16.608

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

using model chemistry: B97D3/6-31G*

States and conformations

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