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	hartrees
Energy at 0K	-1442.427849
Energy at 298.15K	-1442.431230
Nuclear repulsion energy	325.995974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3361	3110	2.09
2	A	3268	3024	1.36
3	A	3238	2996	1.52
4	A	1542	1426	2.03
5	A	1351	1250	3.07
6	A	1297	1200	24.87
7	A	1219	1128	16.78
8	A	1177	1089	2.46
9	A	1046	968	5.30
10	A	943	873	25.28
11	A	809	748	11.12
12	A	778	720	94.19
13	A	681	630	21.73
14	A	359	332	8.88
15	A	312	289	2.05
16	A	228	211	3.44
17	A	159	147	5.31
18	A	82	76	4.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.673	-0.875	0.428
C2	-0.427	-0.080	-0.372
Cl3	2.378	-0.342	-0.101
H4	0.579	-0.694	1.523
H5	0.580	-1.963	0.205
Cl6	-2.086	-0.883	-0.018
Cl7	-0.431	1.726	0.084
H8	-0.271	-0.138	-1.479

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5761	1.8631	1.1138	1.1151	2.7951	2.8465	2.2521
C2	1.5761		2.8308	2.2320	2.2124	1.8763	1.8627	1.1190
Cl3	1.8631	2.8308		2.4496	2.4406	4.4976	3.4932	2.9929
H4	1.1138	2.2320	2.4496		1.8303	3.0838	2.9911	3.1691
H5	1.1151	2.2124	2.4406	1.8303		2.8854	3.8272	2.6252
Cl6	2.7951	1.8763	4.4976	3.0838	2.8854		3.0906	2.4463
Cl7	2.8465	1.8627	3.4932	2.9911	3.8272	3.0906		2.4373
H8	2.2521	1.1190	2.9929	3.1691	2.6252	2.4463	2.4373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.801	C1	C2	Cl7	111.468
C1	C2	H8	112.251	C2	C1	Cl3	110.516
C2	C1	H4	110.978	C2	C1	H5	109.388
Cl3	C1	H4	108.097	Cl3	C1	H5	107.395
H4	C1	H5	110.397	Cl6	C2	Cl7	111.497
Cl6	C2	H8	106.768	Cl7	C2	H8	106.999

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

using model chemistry: BLYP/STO-3G

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	-0.093
2	C	0.008
3	Cl	-0.120
4	H	0.129
5	H	0.126
6	Cl	-0.103
7	Cl	-0.090
8	H	0.142

	x	y	z	Total
	0.008	-1.593	-0.152	1.600
CHELPG
AIM
ESP

	x	y	z
x	5.744	1.109	-0.524
y	1.109	4.349	0.102
z	-0.524	0.102	1.953

<r²>	290.000
(<r²>)^1/2	17.029

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

using model chemistry: BLYP/STO-3G

States and conformations

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