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	hartrees
Energy at 0K	-1458.676453
Energy at 298.15K	-1458.680392
HF Energy	-1458.676453
Nuclear repulsion energy	340.135974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3054	0.21
2	A	3174	3036	1.21
3	A	3123	2987	5.03
4	A	1489	1424	7.91
5	A	1354	1295	3.78
6	A	1295	1239	14.98
7	A	1243	1189	20.54
8	A	1192	1141	2.00
9	A	1075	1029	3.23
10	A	958	917	23.99
11	A	804	769	16.06
12	A	755	722	119.46
13	A	685	656	27.40
14	A	396	379	6.44
15	A	337	323	1.07
16	A	256	245	1.19
17	A	185	177	4.08
18	A	114	109	2.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.674	-0.817	0.406
C2	-0.415	-0.080	-0.348
Cl3	2.299	-0.299	-0.097
H4	0.566	-0.646	1.474
H5	0.582	-1.881	0.205
Cl6	-1.977	-0.869	-0.018
Cl7	-0.466	1.641	0.079
H8	-0.244	-0.140	-1.418

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5157	1.7781	1.0868	1.0865	2.6849	2.7296	2.1514
C2	1.5157		2.7338	2.1450	2.1312	1.7808	1.7742	1.0850
Cl3	1.7781	2.7338		2.3644	2.3538	4.3140	3.3821	2.8699
H4	1.0868	2.1450	2.3644		1.7708	2.9565	2.8711	3.0454
H5	1.0865	2.1312	2.3538	1.7708		2.7606	3.6769	2.5192
Cl6	2.6849	1.7808	4.3140	2.9565	2.7606		2.9316	2.3436
Cl7	2.7296	1.7742	3.3821	2.8711	3.6769	2.9316		2.3369
H8	2.1514	1.0850	2.8699	3.0454	2.5192	2.3436	2.3369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	108.807	C1	C2	Cl7	111.897
C1	C2	H8	110.539	C2	C1	Cl3	111.952
C2	C1	H4	109.927	C2	C1	H5	108.855
Cl3	C1	H4	108.838	Cl3	C1	H5	108.074
H4	C1	H5	109.139	Cl6	C2	Cl7	111.104
Cl6	C2	H8	107.223	Cl7	C2	H8	107.166

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

using model chemistry: wB97X-D/aug-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	-0.236
2	C	0.249
3	Cl	-0.252
4	H	0.277
5	H	0.277
6	Cl	-0.288
7	Cl	-0.258
8	H	0.232

	x	y	z	Total
	-0.067	-1.273	-0.109	1.279
CHELPG
AIM
ESP

	x	y	z
x	12.092	0.642	-0.217
y	0.642	10.357	-0.010
z	-0.217	-0.010	8.138

<r²>	270.729
(<r²>)^1/2	16.454

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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