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	hartrees
Energy at 0K	-1458.615515
Energy at 298.15K	-1458.619426
Nuclear repulsion energy	340.013854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3055	0.05
2	A	3183	3030	1.02
3	A	3135	2984	4.42
4	A	1476	1405	8.61
5	A	1356	1291	7.16
6	A	1311	1248	18.63
7	A	1255	1194	19.82
8	A	1198	1140	3.98
9	A	1084	1032	3.66
10	A	957	911	31.59
11	A	802	764	17.67
12	A	754	718	138.38
13	A	685	652	32.92
14	A	393	374	7.63
15	A	339	322	1.36
16	A	259	247	1.43
17	A	181	172	4.35
18	A	111	106	3.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.662	-0.837	0.389
C2	-0.415	-0.076	-0.360
Cl3	2.295	-0.303	-0.090
H4	0.555	-0.695	1.464
H5	0.581	-1.896	0.147
Cl6	-1.984	-0.860	-0.012
Cl7	-0.450	1.645	0.081
H8	-0.266	-0.125	-1.437

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5170	1.7834	1.0896	1.0897	2.6760	2.7368	2.1687
C2	1.5170		2.7328	2.1569	2.1364	1.7880	1.7764	1.0883
Cl3	1.7834	2.7328		2.3654	2.3525	4.3153	3.3699	2.8995
H4	1.0896	2.1569	2.3654		1.7825	2.9409	2.8977	3.0685
H5	1.0897	2.1364	2.3525	1.7825		2.7705	3.6886	2.5228
Cl6	2.6760	1.7880	4.3153	2.9409	2.7705		2.9382	2.3495
Cl7	2.7368	1.7764	3.3699	2.8977	3.6886	2.9382		2.3393
H8	2.1687	1.0883	2.8995	3.0685	2.5228	2.3495	2.3393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.851	C1	C2	Cl7	112.169
C1	C2	H8	111.644	C2	C1	Cl3	111.540
C2	C1	H4	110.615	C2	C1	H5	108.984
Cl3	C1	H4	108.417	Cl3	C1	H5	107.462
H4	C1	H5	109.762	Cl6	C2	Cl7	111.038
Cl6	C2	H8	107.016	Cl7	C2	H8	107.030

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

using model chemistry: mPW1PW91/6-31+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	-0.589
2	C	-0.261
3	Cl	0.053
4	H	0.250
5	H	0.239
6	Cl	0.006
7	Cl	0.025
8	H	0.276

	x	y	z	Total
	-0.074	-1.383	-0.151	1.393
CHELPG
AIM
ESP

	x	y	z
x	10.610	0.834	-0.334
y	0.834	8.888	0.007
z	-0.334	0.007	6.538

<r²>	271.082
(<r²>)^1/2	16.465

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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