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	hartrees
Energy at 0K	-1458.709904
Energy at 298.15K	-1458.713834
Nuclear repulsion energy	340.357750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3057	0.40
2	A	3173	3036	1.40
3	A	3124	2989	5.78
4	A	1468	1405	6.79
5	A	1356	1298	6.77
6	A	1309	1252	19.35
7	A	1255	1201	20.96
8	A	1198	1146	6.54
9	A	1085	1038	3.57
10	A	954	913	33.61
11	A	798	763	18.23
12	A	750	718	144.32
13	A	683	653	36.66
14	A	391	374	7.27
15	A	339	325	1.21
16	A	261	250	1.11
17	A	181	174	4.33
18	A	115	110	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	-0.835	0.391
C2	-0.413	-0.077	-0.360
Cl3	2.293	-0.304	-0.090
H4	0.556	-0.685	1.463
H5	0.582	-1.893	0.153
Cl6	-1.983	-0.858	-0.012
Cl7	-0.449	1.643	0.081
H8	-0.265	-0.127	-1.434

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5128	1.7836	1.0875	1.0878	2.6730	2.7315	2.1652
C2	1.5128		2.7290	2.1522	2.1335	1.7868	1.7760	1.0857
Cl3	1.7836	2.7290		2.3617	2.3478	4.3120	3.3663	2.8948
H4	1.0875	2.1522	2.3617		1.7823	2.9409	2.8876	3.0628
H5	1.0878	2.1335	2.3478	1.7823		2.7710	3.6838	2.5216
Cl6	2.6730	1.7868	4.3120	2.9409	2.7710		2.9351	2.3467
Cl7	2.7315	1.7760	3.3663	2.8876	3.6838	2.9351		2.3366
H8	2.1652	1.0857	2.8948	3.0628	2.5216	2.3467	2.3366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.921	C1	C2	Cl7	112.062
C1	C2	H8	111.815	C2	C1	Cl3	111.496
C2	C1	H4	110.655	C2	C1	H5	109.156
Cl3	C1	H4	108.232	Cl3	C1	H5	107.203
H4	C1	H5	110.033	Cl6	C2	Cl7	110.938
Cl6	C2	H8	107.019	Cl7	C2	H8	106.996

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

using model chemistry: mPW1PW91/6-311G**

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	-0.289
2	C	-0.345
3	Cl	-0.058
4	H	0.221
5	H	0.215
6	Cl	-0.011
7	Cl	0.008
8	H	0.259

	x	y	z	Total
	-0.064	-1.379	-0.137	1.387
CHELPG
AIM
ESP

	x	y	z
x	10.069	1.050	-0.424
y	1.050	8.111	-0.013
z	-0.424	-0.013	5.205

<r²>	270.814
(<r²>)^1/2	16.456

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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