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	hartrees
Energy at 0K	-1458.687400
Energy at 298.15K	-1458.691204
Nuclear repulsion energy	336.550504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3088	0.15
2	A	3160	3067	1.24
3	A	3106	3014	4.85
4	A	1442	1399	7.32
5	A	1314	1275	6.06
6	A	1263	1225	16.66
7	A	1203	1168	17.40
8	A	1158	1124	3.81
9	A	1063	1032	3.92
10	A	927	900	23.27
11	A	758	735	13.74
12	A	709	688	135.58
13	A	654	635	38.93
14	A	384	373	7.18
15	A	326	316	1.36
16	A	251	243	1.11
17	A	179	173	3.74
18	A	101	98	3.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.666	-0.833	0.409
C2	-0.407	-0.082	-0.360
Cl3	2.322	-0.304	-0.095
H4	0.571	-0.661	1.485
H5	0.592	-1.901	0.183
Cl6	-2.000	-0.876	-0.016
Cl7	-0.467	1.661	0.081
H8	-0.258	-0.131	-1.440

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5194	1.8100	1.0936	1.0940	2.7000	2.7592	2.1839
C2	1.5194		2.7505	2.1670	2.1458	1.8126	1.7982	1.0919
Cl3	1.8100	2.7505		2.3856	2.3709	4.3599	3.4157	2.9144
H4	1.0936	2.1670	2.3856		1.7982	2.9847	2.9052	3.0865
H5	1.0940	2.1458	2.3709	1.7982		2.7943	3.7175	2.5483
Cl6	2.7000	1.8126	4.3599	2.9847	2.7943		2.9654	2.3700
Cl7	2.7592	1.7982	3.4157	2.9052	3.7175	2.9654		2.3593
H8	2.1839	1.0919	2.9144	3.0865	2.5483	2.3700	2.3593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.930	C1	C2	Cl7	112.272
C1	C2	H8	112.475	C2	C1	Cl3	111.106
C2	C1	H4	111.002	C2	C1	H5	109.300
Cl3	C1	H4	107.927	Cl3	C1	H5	106.853
H4	C1	H5	110.568	Cl6	C2	Cl7	110.423
Cl6	C2	H8	106.725	Cl7	C2	H8	106.888

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.621
2	C	-0.145
3	Cl	-0.032
4	H	-0.126
5	H	-0.171
6	Cl	-0.010
7	Cl	0.009
8	H	-0.147

	x	y	z	Total
	-0.067	-1.278	-0.089	1.283
CHELPG
AIM
ESP

	x	y	z
x	12.472	0.726	-0.243
y	0.726	10.487	-0.001
z	-0.243	-0.001	8.027

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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