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	hartrees
Energy at 0K	-1458.725056
Energy at 298.15K	-1458.728794
HF Energy	-1458.725056
Nuclear repulsion energy	338.375535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3067	0.44
2	A	3082	3042	0.88
3	A	3038	2998	6.30
4	A	1438	1420	6.55
5	A	1299	1282	5.68
6	A	1255	1239	15.69
7	A	1195	1180	17.07
8	A	1150	1136	3.38
9	A	1028	1014	3.56
10	A	914	903	22.20
11	A	733	724	11.49
12	A	681	672	129.44
13	A	628	620	58.53
14	A	379	374	7.49
15	A	320	316	1.54
16	A	248	245	0.84
17	A	177	175	3.34
18	A	105	104	3.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.662	-0.837	0.400
C2	-0.412	-0.077	-0.361
Cl3	2.305	-0.307	-0.093
H4	0.560	-0.678	1.473
H5	0.583	-1.899	0.166
Cl6	-1.994	-0.865	-0.014
Cl7	-0.451	1.654	0.081
H8	-0.266	-0.124	-1.439

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5199	1.7953	1.0901	1.0906	2.6877	2.7464	2.1792
C2	1.5199		2.7400	2.1615	2.1423	1.8010	1.7864	1.0887
Cl3	1.7953	2.7400		2.3738	2.3596	4.3355	3.3869	2.9079
H4	1.0901	2.1615	2.3738		1.7890	2.9611	2.8977	3.0773
H5	1.0906	2.1423	2.3596	1.7890		2.7821	3.7012	2.5390
Cl6	2.6877	1.8010	4.3355	2.9611	2.7821		2.9550	2.3589
Cl7	2.7464	1.7864	3.3869	2.8977	3.7012	2.9550		2.3467
H8	2.1792	1.0887	2.9079	3.0773	2.5390	2.3589	2.3467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.761	C1	C2	Cl7	112.078
C1	C2	H8	112.261	C2	C1	Cl3	111.213
C2	C1	H4	110.743	C2	C1	H5	109.192
Cl3	C1	H4	108.220	Cl3	C1	H5	107.161
H4	C1	H5	110.245	Cl6	C2	Cl7	110.915
Cl6	C2	H8	106.836	Cl7	C2	H8	106.894

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.086
2	C	0.313
3	Cl	-0.223
4	H	0.188
5	H	0.182
6	Cl	-0.293
7	Cl	-0.274
8	H	0.193

	x	y	z	Total
	-0.058	-1.212	-0.098	1.217
CHELPG
AIM
ESP

	x	y	z
x	12.720	0.682	-0.197
y	0.682	10.668	-0.008
z	-0.197	-0.008	8.197

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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