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	hartrees
Energy at 0K	-1458.419544
Energy at 298.15K	-1458.423417
Nuclear repulsion energy	339.105264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3061	0.37
2	A	3176	3038	1.00
3	A	3127	2992	5.33
4	A	1491	1426	7.54
5	A	1362	1303	8.21
6	A	1318	1261	19.02
7	A	1261	1207	21.46
8	A	1202	1150	4.46
9	A	1077	1031	3.62
10	A	956	915	31.39
11	A	793	759	15.62
12	A	743	711	141.82
13	A	678	649	36.63
14	A	390	374	7.97
15	A	336	321	1.44
16	A	258	246	1.51
17	A	180	172	4.43
18	A	112	107	3.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.663	-0.839	0.389
C2	-0.415	-0.075	-0.362
Cl3	2.301	-0.305	-0.090
H4	0.554	-0.698	1.466
H5	0.581	-1.900	0.147
Cl6	-1.989	-0.862	-0.012
Cl7	-0.450	1.650	0.081
H8	-0.267	-0.125	-1.440

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5200	1.7879	1.0914	1.0918	2.6823	2.7438	2.1726
C2	1.5200		2.7396	2.1604	2.1410	1.7940	1.7812	1.0897
Cl3	1.7879	2.7396		2.3716	2.3578	4.3267	3.3793	2.9070
H4	1.0914	2.1604	2.3716		1.7850	2.9459	2.9046	3.0734
H5	1.0918	2.1410	2.3578	1.7850		2.7764	3.6976	2.5276
Cl6	2.6823	1.7940	4.3267	2.9459	2.7764		2.9474	2.3554
Cl7	2.7438	1.7812	3.3793	2.9046	3.6976	2.9474		2.3452
H8	2.1726	1.0897	2.9070	3.0734	2.5276	2.3554	2.3452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.789	C1	C2	Cl7	112.194
C1	C2	H8	111.654	C2	C1	Cl3	111.568
C2	C1	H4	110.577	C2	C1	H5	109.017
Cl3	C1	H4	108.472	Cl3	C1	H5	107.449
H4	C1	H5	109.695	Cl6	C2	Cl7	111.054
Cl6	C2	H8	106.982	Cl7	C2	H8	107.073

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

using model chemistry: B3PW91/6-31G*

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	-0.420
2	C	-0.367
3	Cl	-0.027
4	H	0.254
5	H	0.250
6	Cl	0.006
7	Cl	0.025
8	H	0.280

	x	y	z	Total
	-0.068	-1.385	-0.164	1.397
CHELPG
AIM
ESP

	x	y	z
x	9.497	0.941	-0.408
y	0.941	7.727	0.047
z	-0.408	0.047	5.135

<r²>	272.014
(<r²>)^1/2	16.493

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

using model chemistry: B3PW91/6-31G*

States and conformations

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