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	hartrees
Energy at 0K	-1442.723295
Energy at 298.15K	-1442.726925
Nuclear repulsion energy	332.255331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3517	3091	5.75
2	A	3426	3011	3.15
3	A	3393	2982	3.79
4	A	1602	1408	3.55
5	A	1427	1254	2.59
6	A	1364	1199	24.14
7	A	1289	1133	17.30
8	A	1241	1090	2.87
9	A	1136	998	5.76
10	A	1004	882	31.77
11	A	895	786	12.82
12	A	865	761	77.55
13	A	740	651	19.64
14	A	382	336	9.02
15	A	338	297	2.50
16	A	246	217	3.95
17	A	170	150	5.84
18	A	89	78	5.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	-0.860	0.419
C2	-0.422	-0.081	-0.366
Cl3	2.336	-0.327	-0.099
H4	0.570	-0.685	1.504
H5	0.576	-1.938	0.199
Cl6	-2.043	-0.867	-0.017
Cl7	-0.432	1.689	0.083
H8	-0.260	-0.140	-1.461

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5531	1.8246	1.1032	1.1042	2.7469	2.7961	2.2173
C2	1.5531		2.7810	2.2011	2.1821	1.8353	1.8262	1.1084
Cl3	1.8246	2.7810		2.4116	2.4037	4.4126	3.4286	2.9375
H4	1.1032	2.2011	2.4116		1.8087	3.0286	2.9420	3.1269
H5	1.1042	2.1821	2.4037	1.8087		2.8380	3.7656	2.5861
Cl6	2.7469	1.8353	4.4126	3.0286	2.8380		3.0228	2.4068
Cl7	2.7961	1.8262	3.4286	2.9420	3.7656	3.0228		2.4000
H8	2.2173	1.1084	2.9375	3.1269	2.5861	2.4068	2.4000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	108.040	C1	C2	Cl7	111.411
C1	C2	H8	111.758	C2	C1	Cl3	110.587
C2	C1	H4	110.781	C2	C1	H5	109.244
Cl3	C1	H4	108.377	Cl3	C1	H5	107.758
H4	C1	H5	110.040	Cl6	C2	Cl7	111.291
Cl6	C2	H8	107.095	Cl7	C2	H8	107.190

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

using model chemistry: mPW1PW91/STO-3G

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	-0.103
2	C	0.008
3	Cl	-0.126
4	H	0.138
5	H	0.135
6	Cl	-0.107
7	Cl	-0.096
8	H	0.151

	x	y	z	Total
	-0.006	-1.690	-0.174	1.698
CHELPG
AIM
ESP

	x	y	z
x	5.057	1.031	-0.520
y	1.031	3.959	0.100
z	-0.520	0.100	1.863

<r²>	280.409
(<r²>)^1/2	16.745

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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