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	hartrees
Energy at 0K	-1458.343303
Energy at 298.15K	-1458.347049
Nuclear repulsion energy	330.756970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3100	0.07
2	A	3219	3083	0.35
3	A	3150	3017	1.60
4	A	1506	1442	13.58
5	A	1358	1300	6.36
6	A	1316	1260	17.08
7	A	1242	1190	18.05
8	A	1200	1149	2.55
9	A	1105	1058	5.08
10	A	954	914	28.22
11	A	735	704	14.66
12	A	686	657	141.02
13	A	633	606	46.56
14	A	380	364	9.71
15	A	317	304	1.50
16	A	244	233	2.25
17	A	174	167	6.36
18	A	103	99	5.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.643	-0.845	0.420
C2	-0.396	-0.090	-0.366
Cl3	2.357	-0.330	-0.096
H4	0.562	-0.658	1.490
H5	0.575	-1.912	0.208
Cl6	-2.048	-0.881	-0.018
Cl7	-0.448	1.700	0.080
H8	-0.255	-0.139	-1.442

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5059	1.8624	1.0889	1.0899	2.7270	2.7901	2.1850
C2	1.5059		2.7767	2.1642	2.1426	1.8644	1.8453	1.0867
Cl3	1.8624	2.7767		2.4180	2.4020	4.4401	3.4676	2.9451
H4	1.0889	2.1642	2.4180		1.7928	3.0224	2.9278	3.0878
H5	1.0899	2.1426	2.4020	1.7928		2.8270	3.7562	2.5603
Cl6	2.7270	1.8644	4.4401	3.0224	2.8270		3.0385	2.4066
Cl7	2.7901	1.8453	3.4676	2.9278	3.7562	3.0385		2.3948
H8	2.1850	1.0867	2.9451	3.0878	2.5603	2.4066	2.3948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	107.544	C1	C2	Cl7	112.336
C1	C2	H8	113.891	C2	C1	Cl3	110.604
C2	C1	H4	112.032	C2	C1	H5	110.232
Cl3	C1	H4	107.097	Cl3	C1	H5	105.919
H4	C1	H5	110.739	Cl6	C2	Cl7	109.980
Cl6	C2	H8	106.261	Cl7	C2	H8	106.647

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

using model chemistry: B3PW91/6-31G

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	-0.460
2	C	-0.518
3	Cl	0.014
4	H	0.265
5	H	0.261
6	Cl	0.057
7	Cl	0.084
8	H	0.297

	x	y	z	Total
	-0.042	-1.661	-0.147	1.668
CHELPG
AIM
ESP

	x	y	z
x	9.754	1.271	-0.591
y	1.271	7.540	0.076
z	-0.591	0.076	4.369

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31G

States and conformations

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