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	hartrees
Energy at 0K	-1917.562879
Energy at 298.15K
HF Energy	-1917.562879
Nuclear repulsion energy	533.295470

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'	3128	2998	6.53	90.74	0.07	0.13
2	A'	1466	1405	7.14	7.06	0.70	0.82
3	A'	1348	1292	11.97	3.00	0.72	0.83
4	A'	1090	1045	13.99	2.78	0.18	0.31
5	A'	831	797	43.50	22.80	0.46	0.63
6	A'	767	735	161.63	0.50	0.06	0.11
7	A'	562	539	22.69	8.27	0.11	0.20
8	A'	391	375	2.17	9.93	0.18	0.30
9	A'	316	303	1.12	4.59	0.75	0.86
10	A'	249	238	0.01	3.62	0.72	0.84
11	A'	156	149	0.73	0.72	0.68	0.81
12	A"	3197	3064	0.00	58.47	0.75	0.86
13	A"	1265	1212	10.45	3.78	0.75	0.86
14	A"	993	952	71.89	1.75	0.75	0.86
15	A"	731	701	114.68	5.29	0.75	0.86
16	A"	343	328	1.61	3.44	0.75	0.86
17	A"	253	242	0.51	2.30	0.75	0.86
18	A"	117	112	1.11	1.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.278	0.000
C2	-1.246	0.371	0.000
Cl3	-2.061	-1.203	0.000
Cl4	0.863	1.966	0.000
Cl5	0.863	-0.550	1.452
Cl6	0.863	-0.550	-1.452
H7	-1.560	0.912	0.891
H8	-1.560	0.912	-0.891

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5235	2.7656	1.7874	1.7724	1.7724	2.1357	2.1357
C2	1.5235		1.7719	2.6446	2.7210	2.7210	1.0889	1.0889
Cl3	2.7656	1.7719		4.3118	3.3291	3.3291	2.3488	2.3488
Cl4	1.7874	2.6446	4.3118		2.9052	2.9052	2.7887	2.7887
Cl5	1.7724	2.7210	3.3291	2.9052		2.9047	2.8847	3.6741
Cl6	1.7724	2.7210	3.3291	2.9052	2.9047		3.6741	2.8847
H7	2.1357	1.0889	2.3488	2.7887	2.8847	3.6741		1.7826
H8	2.1357	1.0889	2.3488	2.7887	3.6741	2.8847	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.905	C1	C2	H7	108.532
C1	C2	H8	108.532	C2	C1	Cl4	105.748
C2	C1	Cl5	111.069	C2	C1	Cl6	111.069
Cl3	C2	H7	107.985	Cl3	C2	H8	107.985
Cl4	C1	Cl5	109.396	Cl4	C1	Cl6	109.396
Cl5	C1	Cl6	110.056	H7	C2	H8	109.866

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

using model chemistry: PBE1PBE/6-311G*

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	-0.392
2	C	-0.481
3	Cl	-0.012
4	Cl	0.070
5	Cl	0.090
6	Cl	0.090
7	H	0.318
8	H	0.318

	x	y	z	Total
	-0.780	1.329	0.000	1.541
CHELPG
AIM
ESP

	x	y	z
x	8.440	1.333	0.000
y	1.333	10.527	0.000
z	0.000	0.000	8.885

<r²>	341.219
(<r²>)^1/2	18.472

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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