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	hartrees
Energy at 0K	-1458.748997
Energy at 298.15K	-1458.752891
Nuclear repulsion energy	341.212787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3056	0.31
2	A	3164	3035	1.21
3	A	3117	2989	5.52
4	A	1470	1410	7.75
5	A	1339	1284	6.04
6	A	1290	1237	14.23
7	A	1232	1181	16.21
8	A	1183	1134	3.41
9	A	1082	1037	4.32
10	A	946	908	26.90
11	A	795	763	14.24
12	A	750	720	127.88
13	A	682	655	30.90
14	A	388	372	6.62
15	A	335	322	1.19
16	A	255	245	1.22
17	A	179	171	3.81
18	A	108	104	3.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.659	-0.832	0.394
C2	-0.410	-0.078	-0.359
Cl3	2.287	-0.301	-0.091
H4	0.555	-0.677	1.464
H5	0.580	-1.891	0.164
Cl6	-1.977	-0.856	-0.013
Cl7	-0.450	1.637	0.081
H8	-0.261	-0.127	-1.432

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5096	1.7796	1.0860	1.0863	2.6675	2.7250	2.1629
C2	1.5096		2.7192	2.1482	2.1304	1.7832	1.7715	1.0840
Cl3	1.7796	2.7192		2.3579	2.3461	4.3004	3.3584	2.8844
H4	1.0860	2.1482	2.3579		1.7786	2.9371	2.8777	3.0587
H5	1.0863	2.1304	2.3461	1.7786		2.7640	3.6762	2.5225
Cl6	2.6675	1.7832	4.3004	2.9371	2.7640		2.9252	2.3422
Cl7	2.7250	1.7715	3.3584	2.8777	3.6762	2.9252		2.3319
H8	2.1629	1.0840	2.8844	3.0587	2.5225	2.3422	2.3319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.924	C1	C2	Cl7	112.061
C1	C2	H8	111.968	C2	C1	Cl3	111.264
C2	C1	H4	110.659	C2	C1	H5	109.222
Cl3	C1	H4	108.300	Cl3	C1	H5	107.413
H4	C1	H5	109.922	Cl6	C2	Cl7	110.754
Cl6	C2	H8	107.009	Cl7	C2	H8	107.030

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.088
2	C	-0.010
3	Cl	-0.137
4	H	0.139
5	H	0.136
6	Cl	-0.105
7	Cl	-0.087
8	H	0.153

	x	y	z	Total
	-0.079	-1.274	-0.120	1.282
CHELPG
AIM
ESP

	x	y	z
x	10.825	0.829	-0.298
y	0.829	8.956	-0.031
z	-0.298	-0.031	6.407

<r²>	268.877
(<r²>)^1/2	16.397

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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