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	hartrees
Energy at 0K	-1456.064559
Energy at 298.15K	-1456.068655
HF Energy	-1456.064559
Nuclear repulsion energy	340.762338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3331	3013	1.50
2	A	3316	3000	0.98
3	A	3257	2947	7.62
4	A	1602	1450	6.14
5	A	1469	1329	7.68
6	A	1412	1277	23.19
7	A	1350	1221	27.88
8	A	1283	1161	3.65
9	A	1144	1035	2.28
10	A	1026	929	26.79
11	A	854	772	28.35
12	A	793	718	137.35
13	A	727	657	31.15
14	A	415	375	7.33
15	A	357	323	1.23
16	A	274	248	1.17
17	A	195	177	4.11
18	A	114	103	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.676	-0.818	0.407
C2	-0.407	-0.081	-0.355
Cl3	2.302	-0.285	-0.096
H4	0.582	-0.651	1.466
H5	0.608	-1.870	0.191
Cl6	-1.966	-0.875	-0.017
Cl7	-0.486	1.634	0.080
H8	-0.253	-0.133	-1.415

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5152	1.7834	1.0758	1.0759	2.6762	2.7331	2.1567
C2	1.5152		2.7288	2.1485	2.1276	1.7814	1.7717	1.0724
Cl3	1.7834	2.7288		2.3514	2.3370	4.3089	3.3888	2.8788
H4	1.0758	2.1485	2.3514		1.7643	2.9566	2.8775	3.0433
H5	1.0759	2.1276	2.3370	1.7643		2.7672	3.6725	2.5173
Cl6	2.6762	1.7814	4.3089	2.9566	2.7672		2.9154	2.3322
Cl7	2.7331	1.7717	3.3888	2.8775	3.6725	2.9154		2.3260
H8	2.1567	1.0724	2.8788	3.0433	2.5173	2.3322	2.3260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	108.271	C1	C2	Cl7	112.273
C1	C2	H8	111.767	C2	C1	Cl3	111.380
C2	C1	H4	110.898	C2	C1	H5	109.214
Cl3	C1	H4	108.090	Cl3	C1	H5	107.022
H4	C1	H5	110.158	Cl6	C2	Cl7	110.270
Cl6	C2	H8	106.976	Cl7	C2	H8	107.159

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

using model chemistry: HF/daug-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	-0.396
2	C	0.181
3	Cl	-0.545
4	H	0.569
5	H	0.636
6	Cl	-0.561
7	Cl	-0.535
8	H	0.650

	x	y	z	Total
	-0.083	-1.359	-0.100	1.365
CHELPG
AIM
ESP

	x	y	z
x	11.439	0.677	-0.267
y	0.677	9.839	0.000
z	-0.267	0.000	7.697

<r²>	270.715
(<r²>)^1/2	16.453

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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