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	hartrees
Energy at 0K	-57.818070
Energy at 298.15K	-57.821758
Nuclear repulsion energy	88.120810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3101	1.83
2	A	3155	3074	0.92
3	A	3089	3010	4.62
4	A	1476	1438	9.41
5	A	1337	1303	7.80
6	A	1292	1259	24.28
7	A	1221	1190	20.70
8	A	1171	1141	4.85
9	A	1073	1045	3.91
10	A	939	915	24.83
11	A	713	695	15.04
12	A	662	645	150.70
13	A	622	606	45.97
14	A	367	358	10.79
15	A	306	299	1.70
16	A	236	230	2.22
17	A	169	165	6.54
18	A	100	98	4.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.653	-0.848	0.437
C2	-0.401	-0.086	-0.367
Cl3	2.388	-0.335	-0.101
H4	0.579	-0.643	1.505
H5	0.585	-1.917	0.232
Cl6	-2.071	-0.899	-0.021
Cl7	-0.460	1.723	0.080
H8	-0.256	-0.140	-1.444

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5288	1.8867	1.0899	1.0911	2.7626	2.8237	2.2062
C2	1.5288		2.8122	2.1851	2.1638	1.8888	1.8643	1.0885
Cl3	1.8867	2.8122		2.4379	2.4213	4.4944	3.5178	2.9720
H4	1.0899	2.1851	2.4379		1.8011	3.0688	2.9510	3.1064
H5	1.0911	2.1638	2.4213	1.8011		2.8552	3.7898	2.5835
Cl6	2.7626	1.8888	4.4944	3.0688	2.8552		3.0787	2.4274
Cl7	2.8237	1.8643	3.5178	2.9510	3.7898	3.0787		2.4154
H8	2.2062	1.0885	2.9720	3.1064	2.5835	2.4274	2.4154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.406	C1	C2	Cl7	112.274
C1	C2	H8	113.845	C2	C1	Cl3	110.407
C2	C1	H4	112.023	C2	C1	H5	110.245
Cl3	C1	H4	106.903	Cl3	C1	H5	105.675
H4	C1	H5	111.346	Cl6	C2	Cl7	110.232
Cl6	C2	H8	106.098	Cl7	C2	H8	106.813

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

using model chemistry: B3LYP/CEP-121G

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	-0.417
2	C	-0.497
3	Cl	0.018
4	H	0.238
5	H	0.234
6	Cl	0.065
7	Cl	0.087
8	H	0.272

	x	y	z	Total
	-0.058	-1.593	-0.111	1.598
CHELPG
AIM
ESP

	x	y	z
x	10.760	1.358	-0.588
y	1.358	8.371	0.021
z	-0.588	0.021	4.974

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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