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	hartrees
Energy at 0K	-1918.312220
Energy at 298.15K
HF Energy	-1918.312220
Nuclear repulsion energy	526.672851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3111	3003	4.43	99.01	0.06	0.11
2	A'	1464	1413	5.88	6.61	0.72	0.84
3	A'	1323	1277	13.60	3.40	0.52	0.69
4	A'	1054	1018	15.23	4.79	0.16	0.27
5	A'	787	760	33.97	27.02	0.45	0.62
6	A'	715	690	158.97	0.42	0.17	0.30
7	A'	539	520	25.13	9.50	0.12	0.22
8	A'	371	358	2.68	12.46	0.17	0.29
9	A'	303	292	1.15	5.40	0.75	0.86
10	A'	237	229	0.02	3.58	0.70	0.82
11	A'	151	145	0.76	0.73	0.64	0.78
12	A"	3178	3068	0.12	56.31	0.75	0.86
13	A"	1234	1191	12.75	4.19	0.75	0.86
14	A"	971	937	51.71	0.64	0.75	0.86
15	A"	686	662	116.59	7.59	0.75	0.86
16	A"	334	322	1.86	3.20	0.75	0.86
17	A"	239	231	0.64	2.30	0.75	0.86
18	A"	108	104	1.21	1.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.280	0.000
C2	-1.254	0.377	0.000
Cl3	-2.091	-1.218	0.000
Cl4	0.875	1.992	0.000
Cl5	0.875	-0.557	1.471
Cl6	0.875	-0.557	-1.471
H7	-1.570	0.911	0.891
H8	-1.570	0.911	-0.891

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5260	2.7951	1.8166	1.7970	1.7970	2.1388	2.1388
C2	1.5260		1.8011	2.6721	2.7505	2.7505	1.0859	1.0859
Cl3	2.7951	1.8011		4.3704	3.3760	3.3760	2.3656	2.3656
Cl4	1.8166	2.6721	4.3704		2.9427	2.9427	2.8179	2.8179
Cl5	1.7970	2.7505	3.3760	2.9427		2.9413	2.9096	3.7025
Cl6	1.7970	2.7505	3.3760	2.9427	2.9413		3.7025	2.9096
H7	2.1388	1.0859	2.3656	2.8179	2.9096	3.7025		1.7825
H8	2.1388	1.0859	2.3656	2.8179	3.7025	2.9096	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	114.051	C1	C2	H7	108.776
C1	C2	H8	108.776	C2	C1	Cl4	105.820
C2	C1	Cl5	111.475	C2	C1	Cl6	111.475
Cl3	C2	H7	107.449	Cl3	C2	H8	107.449
Cl4	C1	Cl5	109.047	Cl4	C1	Cl6	109.047
Cl5	C1	Cl6	109.851	H7	C2	H8	110.317

All results from a given calculation for CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)

using model chemistry: B3LYP/TZVP

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	-0.039
2	C	-0.245
3	Cl	-0.077
4	Cl	-0.018
5	Cl	0.005
6	Cl	0.005
7	H	0.185
8	H	0.185

	x	y	z	Total
	-0.761	1.315	0.000	1.519
CHELPG
AIM
ESP

	x	y	z
x	9.196	1.295	0.000
y	1.295	11.148	0.000
z	0.000	0.000	9.635

<r²>	348.714
(<r²>)^1/2	18.674

All results from a given calculation for CH2ClCCl3 (1,1,1,2-tetrachloroethane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)