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	hartrees
Energy at 0K	-1458.704105
Energy at 298.15K	-1458.708030
Nuclear repulsion energy	340.405071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3055	1.37
2	A	3180	3035	1.58
3	A	3130	2987	7.34
4	A	1483	1416	7.40
5	A	1371	1308	7.61
6	A	1327	1266	18.82
7	A	1272	1214	20.91
8	A	1212	1157	7.41
9	A	1089	1039	3.10
10	A	961	917	34.40
11	A	798	762	18.46
12	A	749	715	145.45
13	A	684	653	36.44
14	A	392	374	7.25
15	A	339	324	1.19
16	A	261	250	1.11
17	A	182	173	4.34
18	A	115	110	3.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.659	-0.834	0.391
C2	-0.413	-0.077	-0.360
Cl3	2.292	-0.304	-0.090
H4	0.554	-0.686	1.463
H5	0.581	-1.894	0.156
Cl6	-1.983	-0.858	-0.012
Cl7	-0.447	1.643	0.081
H8	-0.264	-0.127	-1.434

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5122	1.7837	1.0875	1.0877	2.6719	2.7303	2.1640
C2	1.5122		2.7283	2.1523	2.1346	1.7871	1.7753	1.0856
Cl3	1.7837	2.7283		2.3622	2.3483	4.3112	3.3653	2.8936
H4	1.0875	2.1523	2.3622		1.7794	2.9401	2.8877	3.0625
H5	1.0877	2.1346	2.3483	1.7794		2.7703	3.6835	2.5228
Cl6	2.6719	1.7871	4.3112	2.9401	2.7703		2.9354	2.3468
Cl7	2.7303	1.7753	3.3653	2.8877	3.6835	2.9354		2.3370
H8	2.1640	1.0856	2.8936	3.0625	2.5228	2.3468	2.3370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.875	C1	C2	Cl7	112.055
C1	C2	H8	111.771	C2	C1	Cl3	111.483
C2	C1	H4	110.715	C2	C1	H5	109.287
Cl3	C1	H4	108.267	Cl3	C1	H5	107.238
H4	C1	H5	109.777	Cl6	C2	Cl7	110.976
Cl6	C2	H8	107.007	Cl7	C2	H8	107.067

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	-0.499
2	C	-0.424
3	Cl	-0.042
4	H	0.308
5	H	0.304
6	Cl	-0.002
7	Cl	0.017
8	H	0.338

	x	y	z	Total
	-0.073	-1.380	-0.136	1.388
CHELPG
AIM
ESP

	x	y	z
x	9.979	1.067	-0.425
y	1.067	8.050	-0.010
z	-0.425	-0.010	5.167

<r²>	270.769
(<r²>)^1/2	16.455

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)