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	hartrees
Energy at 0K	-1458.734607
Energy at 298.15K	-1458.738438
Nuclear repulsion energy	338.790583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3054	0.28
2	A	3137	3034	1.32
3	A	3091	2989	5.06
4	A	1474	1425	7.34
5	A	1333	1289	5.59
6	A	1288	1245	15.69
7	A	1226	1186	17.88
8	A	1177	1138	3.09
9	A	1055	1020	3.29
10	A	938	907	22.89
11	A	765	740	12.87
12	A	713	690	128.29
13	A	658	636	38.74
14	A	386	373	6.73
15	A	328	317	1.27
16	A	253	244	0.96
17	A	180	174	3.47
18	A	106	103	3.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.666	-0.830	0.401
C2	-0.410	-0.079	-0.358
Cl3	2.308	-0.300	-0.093
H4	0.569	-0.671	1.470
H5	0.592	-1.890	0.174
Cl6	-1.988	-0.869	-0.015
Cl7	-0.463	1.649	0.081
H8	-0.263	-0.128	-1.430

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5161	1.7944	1.0856	1.0860	2.6867	2.7432	2.1697
C2	1.5161		2.7400	2.1566	2.1370	1.7972	1.7835	1.0837
Cl3	1.7944	2.7400		2.3674	2.3539	4.3339	3.3926	2.9024
H4	1.0856	2.1566	2.3674		1.7794	2.9637	2.8947	3.0657
H5	1.0860	2.1370	2.3539	1.7794		2.7813	3.6940	2.5312
Cl6	2.6867	1.7972	4.3339	2.9637	2.7813		2.9448	2.3512
Cl7	2.7432	1.7835	3.3926	2.8947	3.6940	2.9448		2.3412
H8	2.1697	1.0837	2.9024	3.0657	2.5312	2.3512	2.3412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	108.069	C1	C2	Cl7	112.232
C1	C2	H8	112.067	C2	C1	Cl3	111.442
C2	C1	H4	110.890	C2	C1	H5	109.308
Cl3	C1	H4	108.032	Cl3	C1	H5	107.037
H4	C1	H5	110.051	Cl6	C2	Cl7	110.653
Cl6	C2	H8	106.768	Cl7	C2	H8	106.933

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

using model chemistry: B3LYP/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	-0.142
2	C	0.226
3	Cl	-0.217
4	H	0.217
5	H	0.212
6	Cl	-0.273
7	Cl	-0.251
8	H	0.227

	x	y	z	Total
	-0.064	-1.231	-0.094	1.236
CHELPG
AIM
ESP

	x	y	z
x	12.358	0.687	-0.220
y	0.687	10.429	-0.003
z	-0.220	-0.003	8.034

<r²>	273.120
(<r²>)^1/2	16.526

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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