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	hartrees
Energy at 0K	-1458.085205
Energy at 298.15K	-1458.089116
HF Energy	-1458.085205
Nuclear repulsion energy	340.168924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3057	0.03
2	A	3174	3031	1.01
3	A	3126	2985	4.87
4	A	1469	1403	8.74
5	A	1351	1290	7.29
6	A	1306	1247	18.25
7	A	1250	1194	19.33
8	A	1194	1140	4.12
9	A	1085	1036	3.78
10	A	954	911	31.38
11	A	802	766	17.46
12	A	755	720	138.59
13	A	684	653	33.02
14	A	393	375	7.66
15	A	339	324	1.32
16	A	260	248	1.41
17	A	181	173	4.25
18	A	112	106	3.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	-0.840	0.385
C2	-0.416	-0.076	-0.362
Cl3	2.293	-0.304	-0.088
H4	0.549	-0.703	1.462
H5	0.577	-1.900	0.138
Cl6	-1.985	-0.856	-0.011
Cl7	-0.445	1.644	0.081
H8	-0.268	-0.125	-1.440

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5165	1.7825	1.0910	1.0910	2.6740	2.7357	2.1693
C2	1.5165		2.7318	2.1566	2.1364	1.7871	1.7761	1.0898
Cl3	1.7825	2.7318		2.3665	2.3535	4.3134	3.3643	2.9014
H4	1.0910	2.1566	2.3665		1.7848	2.9348	2.8984	3.0701
H5	1.0910	2.1364	2.3535	1.7848		2.7704	3.6887	2.5214
Cl6	2.6740	1.7871	4.3134	2.9348	2.7704		2.9376	2.3505
Cl7	2.7357	1.7761	3.3643	2.8984	3.6887	2.9376		2.3402
H8	2.1693	1.0898	2.9014	3.0701	2.5214	2.3505	2.3402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.796	C1	C2	Cl7	112.139
C1	C2	H8	111.636	C2	C1	Cl3	111.546
C2	C1	H4	110.535	C2	C1	H5	108.938
Cl3	C1	H4	108.478	Cl3	C1	H5	107.524
H4	C1	H5	109.762	Cl6	C2	Cl7	111.065
Cl6	C2	H8	107.073	Cl7	C2	H8	107.044

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.571
2	C	-0.267
3	Cl	0.048
4	H	0.249
5	H	0.237
6	Cl	0.004
7	Cl	0.027
8	H	0.274

	x	y	z	Total
	-0.079	-1.382	-0.161	1.393
CHELPG
AIM
ESP

	x	y	z
x	10.670	0.827	-0.319
y	0.827	8.929	0.020
z	-0.319	0.020	6.587

<r²>	270.848
(<r²>)^1/2	16.457

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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