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	hartrees
Energy at 0K	-1458.692820
Energy at 298.15K	-1458.696708
Nuclear repulsion energy	339.869127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3070	0.14
2	A	3176	3044	1.31
3	A	3124	2994	5.23
4	A	1444	1384	8.17
5	A	1324	1268	5.66
6	A	1269	1216	14.94
7	A	1213	1162	15.89
8	A	1168	1119	4.02
9	A	1086	1041	4.36
10	A	937	898	25.53
11	A	793	760	15.18
12	A	751	719	129.85
13	A	680	651	29.30
14	A	389	372	6.64
15	A	336	322	1.20
16	A	256	245	1.15
17	A	179	172	3.74
18	A	106	102	3.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	-0.841	0.394
C2	-0.410	-0.081	-0.363
Cl3	2.295	-0.302	-0.090
H4	0.553	-0.687	1.471
H5	0.583	-1.904	0.152
Cl6	-1.987	-0.854	-0.012
Cl7	-0.447	1.642	0.082
H8	-0.263	-0.130	-1.444

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5141	1.7882	1.0931	1.0935	2.6780	2.7360	2.1761
C2	1.5141		2.7270	2.1578	2.1386	1.7915	1.7803	1.0920
Cl3	1.7882	2.7270		2.3703	2.3571	4.3182	3.3656	2.8994
H4	1.0931	2.1578	2.3703		1.7953	2.9464	2.8900	3.0779
H5	1.0935	2.1386	2.3571	1.7953		2.7814	3.6936	2.5325
Cl6	2.6780	1.7915	4.3182	2.9464	2.7814		2.9347	2.3553
Cl7	2.7360	1.7803	3.3656	2.8900	3.6936	2.9347		2.3454
H8	2.1761	1.0920	2.8994	3.0779	2.5325	2.3553	2.3454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.923	C1	C2	Cl7	112.047
C1	C2	H8	112.223	C2	C1	Cl3	111.062
C2	C1	H4	110.668	C2	C1	H5	109.128
Cl3	C1	H4	108.266	Cl3	C1	H5	107.290
H4	C1	H5	110.370	Cl6	C2	Cl7	110.494
Cl6	C2	H8	107.020	Cl7	C2	H8	107.035

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

using model chemistry: mPW1PW91/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	0.333
2	C	-0.385
3	Cl	-0.028
4	H	0.028
5	H	-0.014
6	Cl	0.011
7	Cl	0.028
8	H	0.027

	x	y	z	Total
	-0.074	-1.291	-0.116	1.298
CHELPG
AIM
ESP

	x	y	z
x	12.087	0.683	-0.224
y	0.683	10.216	-0.005
z	-0.224	-0.005	7.886

<r²>	270.854
(<r²>)^1/2	16.458

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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