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	hartrees
Energy at 0K	-1451.576199
Energy at 298.15K	-1451.579761
HF Energy	-1451.576199
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3130	0.30
2	A	3167	3113	0.28
3	A	3095	3042	0.85
4	A	1482	1457	12.35
5	A	1313	1290	8.58
6	A	1262	1240	14.92
7	A	1169	1149	19.34
8	A	1160	1141	3.05
9	A	1044	1027	6.28
10	A	903	888	25.43
11	A	666	655	11.38
12	A	630	619	156.84
13	A	591	581	55.56
14	A	367	361	11.27
15	A	296	291	1.37
16	A	229	225	2.10
17	A	170	167	6.43
18	A	100	98	4.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.607	-0.878	0.429
C2	-0.389	-0.096	-0.388
Cl3	2.363	-0.359	-0.094
H4	0.521	-0.668	1.496
H5	0.542	-1.946	0.206
Cl6	-2.094	-0.849	-0.017
Cl7	-0.394	1.714	0.082
H8	-0.249	-0.154	-1.467

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5069	1.9044	1.0912	1.0930	2.7381	2.7997	2.2024
C2	1.5069		2.7805	2.1694	2.1539	1.9006	1.8706	1.0888
Cl3	1.9044	2.7805		2.4535	2.4344	4.4852	3.4539	2.9583
H4	1.0912	2.1694	2.4535		1.8159	3.0266	2.9171	3.1042
H5	1.0930	2.1539	2.4344	1.8159		2.8639	3.7793	2.5757
Cl6	2.7381	1.9006	4.4852	3.0266	2.8639		3.0772	2.4477
Cl7	2.7997	1.8706	3.4539	2.9171	3.7793	3.0772		2.4308
H8	2.2024	1.0888	2.9583	3.1042	2.5757	2.4477	2.4308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	106.373	C1	C2	Cl7	111.525
C1	C2	H8	115.142	C2	C1	Cl3	108.635
C2	C1	H4	112.250	C2	C1	H5	110.881
Cl3	C1	H4	106.814	Cl3	C1	H5	105.390
H4	C1	H5	112.480	Cl6	C2	Cl7	109.363
Cl6	C2	H8	106.756	Cl7	C2	H8	107.484

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

using model chemistry: B97D3/3-21G

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	-0.518
2	C	-0.544
3	Cl	-0.001
4	H	0.302
5	H	0.299
6	Cl	0.045
7	Cl	0.084
8	H	0.333

	x	y	z	Total
	-0.065	-1.669	-0.146	1.677
CHELPG
AIM
ESP

	x	y	z
x	10.313	1.348	-0.607
y	1.348	7.475	0.097
z	-0.607	0.097	4.092

<r²>	288.668
(<r²>)^1/2	16.990

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

using model chemistry: B97D3/3-21G

States and conformations

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