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	hartrees
Energy at 0K	-1458.707892
Energy at 298.15K	-1458.711727
Nuclear repulsion energy	337.125970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3072	1.70
2	A	3162	3055	1.02
3	A	3110	3005	6.86
4	A	1483	1433	6.70
5	A	1359	1313	7.91
6	A	1317	1272	20.80
7	A	1259	1217	22.67
8	A	1201	1160	6.97
9	A	1062	1027	2.65
10	A	950	918	31.41
11	A	763	738	15.90
12	A	707	684	148.20
13	A	655	633	49.69
14	A	387	374	7.83
15	A	328	317	1.34
16	A	255	246	1.04
17	A	180	174	4.38
18	A	110	107	3.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	-0.834	0.402
C2	-0.411	-0.079	-0.359
Cl3	2.318	-0.306	-0.093
H4	0.568	-0.675	1.473
H5	0.591	-1.895	0.176
Cl6	-1.999	-0.873	-0.015
Cl7	-0.460	1.660	0.081
H8	-0.264	-0.128	-1.433

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5180	1.8052	1.0874	1.0879	2.6959	2.7541	2.1735
C2	1.5180		2.7514	2.1614	2.1422	1.8084	1.7942	1.0851
Cl3	1.8052	2.7514		2.3772	2.3622	4.3549	3.4081	2.9139
H4	1.0874	2.1614	2.3772		1.7816	2.9743	2.9065	3.0719
H5	1.0879	2.1422	2.3622	1.7816		2.7912	3.7085	2.5377
Cl6	2.6959	1.8084	4.3549	2.9743	2.7912		2.9650	2.3615
Cl7	2.7541	1.7942	3.4081	2.9065	3.7085	2.9650		2.3509
H8	2.1735	1.0851	2.9139	3.0719	2.5377	2.3615	2.3509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.960	C1	C2	Cl7	112.237
C1	C2	H8	112.157	C2	C1	Cl3	111.481
C2	C1	H4	111.029	C2	C1	H5	109.476
Cl3	C1	H4	107.946	Cl3	C1	H5	106.837
H4	C1	H5	109.974	Cl6	C2	Cl7	110.776
Cl6	C2	H8	106.717	Cl7	C2	H8	106.877

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

using model chemistry: B3LYP/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	-0.458
2	C	-0.380
3	Cl	-0.054
4	H	0.292
5	H	0.288
6	Cl	-0.015
7	Cl	0.005
8	H	0.321

	x	y	z	Total
	-0.064	-1.386	-0.119	1.393
CHELPG
AIM
ESP

	x	y	z
x	10.340	1.113	-0.448
y	1.113	8.281	-0.006
z	-0.448	-0.006	5.233

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-311G*

States and conformations

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