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	hartrees
Energy at 0K	-1458.436287
Energy at 298.15K	-1458.440143
Nuclear repulsion energy	340.158400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3059	0.08
2	A	3154	3032	0.91
3	A	3107	2987	4.79
4	A	1458	1402	6.33
5	A	1327	1275	7.06
6	A	1279	1229	16.23
7	A	1220	1173	19.51
8	A	1170	1125	3.58
9	A	1070	1029	4.33
10	A	938	902	27.54
11	A	790	759	14.39
12	A	746	717	132.46
13	A	678	652	31.27
14	A	385	370	7.02
15	A	333	320	1.23
16	A	254	244	1.28
17	A	178	171	3.87
18	A	107	103	3.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.665	-0.835	0.395
C2	-0.412	-0.077	-0.360
Cl3	2.295	-0.300	-0.092
H4	0.560	-0.682	1.470
H5	0.586	-1.897	0.161
Cl6	-1.981	-0.861	-0.013
Cl7	-0.455	1.642	0.081
H8	-0.263	-0.126	-1.438

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5176	1.7833	1.0904	1.0909	2.6773	2.7354	2.1730
C2	1.5176		2.7292	2.1588	2.1398	1.7876	1.7754	1.0888
Cl3	1.7833	2.7292		2.3652	2.3523	4.3132	3.3702	2.8955
H4	1.0904	2.1588	2.3652		1.7860	2.9477	2.8910	3.0726
H5	1.0909	2.1398	2.3523	1.7860		2.7742	3.6894	2.5321
Cl6	2.6773	1.7876	4.3132	2.9477	2.7742		2.9326	2.3494
Cl7	2.7354	1.7754	3.3702	2.8910	3.6894	2.9326		2.3388
H8	2.1730	1.0888	2.8955	3.0726	2.5321	2.3494	2.3388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.916	C1	C2	Cl7	112.096
C1	C2	H8	111.907	C2	C1	Cl3	111.285
C2	C1	H4	110.667	C2	C1	H5	109.141
Cl3	C1	H4	108.363	Cl3	C1	H5	107.394
H4	C1	H5	109.930	Cl6	C2	Cl7	110.786
Cl6	C2	H8	107.008	Cl7	C2	H8	107.032

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.239
2	C	-0.067
3	Cl	-0.128
4	H	0.205
5	H	0.203
6	Cl	-0.104
7	Cl	-0.087
8	H	0.217

	x	y	z	Total
	-0.069	-1.295	-0.121	1.302
CHELPG
AIM
ESP

	x	y	z
x	10.447	0.773	-0.299
y	0.773	8.647	0.032
z	-0.299	0.032	6.216

<r²>	270.196
(<r²>)^1/2	16.438

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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