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	hartrees
Energy at 0K	-1458.023757
Energy at 298.15K
HF Energy	-1458.023757
Nuclear repulsion energy	338.999332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	105	105	2.78
2	A	173	172	3.40
3	A	246	244	0.98
4	A	322	319	1.33
5	A	375	372	6.56
6	A	647	641	39.90
7	A	703	697	127.12
8	A	749	742	13.09
9	A	905	898	23.79
10	A	1033	1025	4.53
11	A	1133	1124	3.40
12	A	1175	1165	14.19
13	A	1234	1223	12.92
14	A	1278	1268	5.55
15	A	1413	1401	7.90
16	A	3017	2992	5.15
17	A	3056	3031	1.10
18	A	3084	3059	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	-0.840	0.393
C2	-0.413	-0.077	-0.363
Cl3	2.300	-0.307	-0.091
H4	0.555	-0.689	1.473
H5	0.580	-1.906	0.155
Cl6	-1.992	-0.859	-0.012
Cl7	-0.446	1.649	0.082
H8	-0.267	-0.125	-1.446

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5185	1.7908	1.0953	1.0957	2.6831	2.7415	2.1807
C2	1.5185		2.7361	2.1636	2.1451	1.7967	1.7821	1.0942
Cl3	1.7908	2.7361		2.3741	2.3614	4.3279	3.3758	2.9088
H4	1.0953	2.1636	2.3741		1.7948	2.9532	2.8988	3.0847
H5	1.0957	2.1451	2.3614	1.7948		2.7820	3.7011	2.5405
Cl6	2.6831	1.7967	4.3279	2.9532	2.7820		2.9475	2.3598
Cl7	2.7415	1.7821	3.3758	2.8988	3.7011	2.9475		2.3477
H8	2.1807	1.0942	2.9088	3.0847	2.5405	2.3598	2.3477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.766	C1	C2	Cl7	112.073
C1	C2	H8	112.136	C2	C1	Cl3	111.277
C2	C1	H4	110.693	C2	C1	H5	109.207
Cl3	C1	H4	108.268	Cl3	C1	H5	107.330
H4	C1	H5	110.001	Cl6	C2	Cl7	110.895
Cl6	C2	H8	106.907	Cl7	C2	H8	106.970

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.096
2	C	0.286
3	Cl	-0.216
4	H	0.193
5	H	0.186
6	Cl	-0.284
7	Cl	-0.266
8	H	0.198

	x	y	z	Total
	-0.059	-1.196	-0.108	1.202
CHELPG
AIM
ESP

	x	y	z
x	12.793	0.669	-0.189
y	0.669	10.727	-0.012
z	-0.189	-0.012	8.252

<r²>	272.288
(<r²>)^1/2	16.501

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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