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	hartrees
Energy at 0K	-1457.962611
Energy at 298.15K	-1457.966342
Nuclear repulsion energy	336.681618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3081	0.23
2	A	3068	3050	0.86
3	A	3023	3006	4.86
4	A	1386	1378	6.55
5	A	1267	1260	8.04
6	A	1215	1208	14.57
7	A	1156	1149	15.60
8	A	1118	1111	4.64
9	A	1040	1034	6.27
10	A	897	892	27.46
11	A	747	743	14.04
12	A	701	697	141.04
13	A	645	641	44.00
14	A	376	373	7.87
15	A	321	319	1.46
16	A	246	245	1.26
17	A	173	172	3.81
18	A	105	105	2.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	-0.846	0.391
C2	-0.414	-0.076	-0.366
Cl3	2.314	-0.313	-0.089
H4	0.550	-0.698	1.482
H5	0.576	-1.921	0.145
Cl6	-2.007	-0.864	-0.011
Cl7	-0.444	1.663	0.082
H8	-0.271	-0.123	-1.461

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5230	1.8028	1.1060	1.1062	2.6968	2.7583	2.1952
C2	1.5230		2.7519	2.1755	2.1554	1.8117	1.7962	1.1048
Cl3	1.8028	2.7519		2.3929	2.3793	4.3560	3.3964	2.9321
H4	1.1060	2.1755	2.3929		1.8118	2.9656	2.9196	3.1088
H5	1.1062	2.1554	2.3793	1.8118		2.7953	3.7269	2.5555
Cl6	2.6968	1.8117	4.3560	2.9656	2.7953		2.9722	2.3796
Cl7	2.7583	1.7962	3.3964	2.9196	3.7269	2.9722		2.3661
H8	2.1952	1.1048	2.9321	3.1088	2.5555	2.3796	2.3661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.623	C1	C2	Cl7	112.142
C1	C2	H8	112.334	C2	C1	Cl3	111.397
C2	C1	H4	110.688	C2	C1	H5	109.102
Cl3	C1	H4	108.305	Cl3	C1	H5	107.316
H4	C1	H5	109.969	Cl6	C2	Cl7	110.936
Cl6	C2	H8	106.843	Cl7	C2	H8	106.867

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.016
2	C	-0.164
3	Cl	-0.089
4	H	0.103
5	H	0.102
6	Cl	-0.039
7	Cl	-0.024
8	H	0.128

	x	y	z	Total
	-0.065	-1.237	-0.138	1.246
CHELPG
AIM
ESP

	x	y	z
x	10.048	0.963	-0.350
y	0.963	8.102	-0.012
z	-0.350	-0.012	5.326

<r²>	274.986
(<r²>)^1/2	16.583

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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