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	hartrees
Energy at 0K	-1458.607403
Energy at 298.15K	-1458.611133
HF Energy	-1458.607403
Nuclear repulsion energy	336.154304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3081	0.61
2	A	3108	3054	0.74
3	A	3059	3006	6.15
4	A	1443	1419	6.64
5	A	1315	1292	8.04
6	A	1272	1250	21.42
7	A	1213	1192	20.93
8	A	1161	1142	4.27
9	A	1035	1017	3.58
10	A	923	907	27.61
11	A	731	718	13.46
12	A	674	663	146.48
13	A	627	616	69.16
14	A	381	375	9.26
15	A	319	313	1.88
16	A	249	244	1.17
17	A	177	174	4.18
18	A	107	105	3.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	-0.842	0.399
C2	-0.414	-0.074	-0.363
Cl3	2.319	-0.314	-0.092
H4	0.558	-0.689	1.477
H5	0.577	-1.906	0.158
Cl6	-2.007	-0.871	-0.013
Cl7	-0.449	1.669	0.081
H8	-0.269	-0.122	-1.445

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5246	1.8087	1.0939	1.0943	2.6994	2.7630	2.1861
C2	1.5246		2.7573	2.1698	2.1479	1.8158	1.7982	1.0926
Cl3	1.8087	2.7573		2.3884	2.3730	4.3630	3.4097	2.9265
H4	1.0939	2.1698	2.3884		1.7949	2.9723	2.9188	3.0888
H5	1.0943	2.1479	2.3730	1.7949		2.7894	3.7201	2.5433
Cl6	2.6994	1.8158	4.3630	2.9723	2.7894		2.9813	2.3732
Cl7	2.7630	1.7982	3.4097	2.9188	3.7201	2.9813		2.3596
H8	2.1861	1.0926	2.9265	3.0888	2.5433	2.3732	2.3596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.503	C1	C2	Cl7	112.250
C1	C2	H8	112.233	C2	C1	Cl3	111.338
C2	C1	H4	110.845	C2	C1	H5	109.090
Cl3	C1	H4	108.209	Cl3	C1	H5	107.074
H4	C1	H5	110.212	Cl6	C2	Cl7	111.166
Cl6	C2	H8	106.717	Cl7	C2	H8	106.873

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

using model chemistry: B97D3/6-31+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	-0.537
2	C	-0.223
3	Cl	0.035
4	H	0.233
5	H	0.224
6	Cl	-0.007
7	Cl	0.018
8	H	0.257

	x	y	z	Total
	-0.066	-1.344	-0.132	1.352
CHELPG
AIM
ESP

	x	y	z
x	11.438	0.869	-0.301
y	0.869	9.417	0.013
z	-0.301	0.013	6.836

<r²>	276.624
(<r²>)^1/2	16.632

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

using model chemistry: B97D3/6-31+G**

States and conformations

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