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	hartrees
Energy at 0K	-1458.435903
Energy at 298.15K	-1458.439404
Nuclear repulsion energy	324.403655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3128	0.38
2	A	3135	3111	0.12
3	A	3068	3044	1.48
4	A	1468	1457	9.39
5	A	1302	1292	8.83
6	A	1259	1250	21.22
7	A	1178	1169	19.68
8	A	1144	1135	2.65
9	A	1045	1037	5.84
10	A	911	904	24.76
11	A	659	654	8.44
12	A	608	603	137.37
13	A	578	573	80.72
14	A	361	359	11.47
15	A	290	288	2.33
16	A	226	225	2.05
17	A	166	165	6.24
18	A	97	96	4.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.642	-0.850	0.437
C2	-0.393	-0.088	-0.368
Cl3	2.405	-0.344	-0.099
H4	0.574	-0.646	1.511
H5	0.578	-1.925	0.230
Cl6	-2.089	-0.904	-0.021
Cl7	-0.457	1.738	0.079
H8	-0.258	-0.137	-1.452

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5169	1.9109	1.0952	1.0965	2.7698	2.8348	2.2104
C2	1.5169		2.8225	2.1856	2.1625	1.9136	1.8816	1.0927
Cl3	1.9109	2.8225		2.4569	2.4384	4.5293	3.5438	2.9940
H4	1.0952	2.1856	2.4569		1.8101	3.0829	2.9654	3.1187
H5	1.0965	2.1625	2.4384	1.8101		2.8671	3.8098	2.5933
Cl6	2.7698	1.9136	4.5293	3.0829	2.8671		3.1069	2.4464
Cl7	2.8348	1.8816	3.5438	2.9654	3.8098	3.1069		2.4293
H8	2.2104	1.0927	2.9940	3.1187	2.5933	2.4464	2.4293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.119	C1	C2	Cl7	112.612
C1	C2	H8	114.808	C2	C1	Cl3	110.329
C2	C1	H4	112.591	C2	C1	H5	110.650
Cl3	C1	H4	106.450	Cl3	C1	H5	105.108
H4	C1	H5	111.363	Cl6	C2	Cl7	109.899
Cl6	C2	H8	105.660	Cl7	C2	H8	106.491

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

using model chemistry: BLYP/6-31G

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	-0.345
2	C	-0.395
3	Cl	-0.020
4	H	0.221
5	H	0.218
6	Cl	0.018
7	Cl	0.055
8	H	0.248

	x	y	z	Total
	-0.025	-1.576	-0.116	1.580
CHELPG
AIM
ESP

	x	y	z
x	10.703	1.322	-0.573
y	1.322	7.991	0.074
z	-0.573	0.074	4.472

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-31G

States and conformations

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