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	hartrees
Energy at 0K	-1457.894729
Energy at 298.15K	-1457.898476
HF Energy	-1457.894729
Nuclear repulsion energy	336.910025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3065	0.52
2	A	3090	3039	0.89
3	A	3046	2995	5.15
4	A	1443	1420	7.17
5	A	1312	1291	8.89
6	A	1270	1249	18.45
7	A	1212	1192	19.76
8	A	1160	1140	4.71
9	A	1044	1026	4.41
10	A	923	908	30.39
11	A	754	742	14.59
12	A	704	692	146.34
13	A	649	638	47.37
14	A	379	373	8.49
15	A	323	318	1.64
16	A	249	245	1.44
17	A	174	171	4.33
18	A	109	108	3.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	-0.847	0.389
C2	-0.417	-0.073	-0.366
Cl3	2.312	-0.313	-0.089
H4	0.548	-0.706	1.474
H5	0.574	-1.915	0.141
Cl6	-2.005	-0.864	-0.011
Cl7	-0.443	1.663	0.082
H8	-0.271	-0.123	-1.453

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5255	1.8010	1.0996	1.1002	2.6949	2.7588	2.1871
C2	1.5255		2.7534	2.1717	2.1519	1.8097	1.7935	1.0982
Cl3	1.8010	2.7534		2.3893	2.3748	4.3531	3.3953	2.9273
H4	1.0996	2.1717	2.3893		1.8000	2.9582	2.9214	3.0950
H5	1.1002	2.1519	2.3748	1.8000		2.7891	3.7206	2.5428
Cl6	2.6949	1.8097	4.3531	2.9582	2.7891		2.9729	2.3741
Cl7	2.7588	1.7935	3.3953	2.9214	3.7206	2.9729		2.3616
H8	2.1871	1.0982	2.9273	3.0950	2.5428	2.3741	2.3616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.505	C1	C2	Cl7	112.203
C1	C2	H8	111.914	C2	C1	Cl3	111.463
C2	C1	H4	110.593	C2	C1	H5	109.007
Cl3	C1	H4	108.486	Cl3	C1	H5	107.415
H4	C1	H5	109.817	Cl6	C2	Cl7	111.194
Cl6	C2	H8	106.894	Cl7	C2	H8	107.040

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.400
2	C	-0.357
3	Cl	-0.024
4	H	0.242
5	H	0.238
6	Cl	0.007
7	Cl	0.028
8	H	0.266

	x	y	z	Total
	-0.063	-1.341	-0.166	1.352
CHELPG
AIM
ESP

	x	y	z
x	9.982	0.960	-0.385
y	0.960	8.004	0.043
z	-0.385	0.043	5.238

<r²>	275.002
(<r²>)^1/2	16.583

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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