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	hartrees
Energy at 0K	-1451.917889
Energy at 298.15K	-1451.921777
Nuclear repulsion energy	338.921886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3054	0.27
2	A	3192	3031	0.72
3	A	3141	2983	2.58
4	A	1523	1446	14.42
5	A	1375	1306	5.29
6	A	1341	1273	9.39
7	A	1270	1206	15.03
8	A	1234	1172	2.65
9	A	1055	1001	2.56
10	A	963	914	29.66
11	A	775	736	12.53
12	A	727	690	127.33
13	A	665	632	36.56
14	A	397	377	7.34
15	A	337	320	1.00
16	A	260	247	1.36
17	A	185	175	4.44
18	A	110	105	3.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.650	-0.857	0.392
C2	-0.414	-0.082	-0.373
Cl3	2.294	-0.316	-0.089
H4	0.534	-0.702	1.464
H5	0.568	-1.917	0.150
Cl6	-2.009	-0.836	-0.010
Cl7	-0.418	1.646	0.083
H8	-0.259	-0.142	-1.448

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5230	1.7963	1.0897	1.0904	2.6902	2.7390	2.1738
C2	1.5230		2.7331	2.1583	2.1458	1.8012	1.7870	1.0878
Cl3	1.7963	2.7331		2.3793	2.3669	4.3355	3.3513	2.8976
H4	1.0897	2.1583	2.3793		1.7905	2.9429	2.8856	3.0699
H5	1.0904	2.1458	2.3669	1.7905		2.7991	3.6973	2.5275
Cl6	2.6902	1.8012	4.3355	2.9429	2.7991		2.9499	2.3689
Cl7	2.7390	1.7870	3.3513	2.8856	3.6973	2.9499		2.3589
H8	2.1738	1.0878	2.8976	3.0699	2.5275	2.3689	2.3589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.753	C1	C2	Cl7	111.434
C1	C2	H8	111.649	C2	C1	Cl3	110.583
C2	C1	H4	110.301	C2	C1	H5	109.265
Cl3	C1	H4	108.582	Cl3	C1	H5	107.638
H4	C1	H5	110.433	Cl6	C2	Cl7	110.590
Cl6	C2	H8	107.579	Cl7	C2	H8	107.783

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

using model chemistry: mPW1PW91/3-21G*

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	-0.535
2	C	-0.484
3	Cl	-0.007
4	H	0.307
5	H	0.303
6	Cl	0.031
7	Cl	0.050
8	H	0.336

	x	y	z	Total
	-0.061	-1.454	-0.172	1.466
CHELPG
AIM
ESP

	x	y	z
x	9.194	1.018	-0.453
y	1.018	7.370	0.068
z	-0.453	0.068	4.783

<r²>	272.100
(<r²>)^1/2	16.495

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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