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	hartrees
Energy at 0K	-1917.996993
Energy at 298.15K
HF Energy	-1917.996993
Nuclear repulsion energy	518.646127

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'	3167	3167	3.22	119.58	0.04	0.08
2	A'	1495	1495	11.38	7.11	0.75	0.86
3	A'	1357	1357	3.19	7.37	0.47	0.64
4	A'	1118	1118	14.99	13.12	0.16	0.28
5	A'	808	808	52.73	29.86	0.44	0.61
6	A'	735	735	111.13	2.29	0.14	0.24
7	A'	536	536	26.44	14.71	0.09	0.17
8	A'	370	370	2.27	15.23	0.21	0.34
9	A'	303	303	1.72	7.64	0.74	0.85
10	A'	235	235	0.23	6.17	0.68	0.81
11	A'	149	149	1.00	1.03	0.68	0.81
12	A"	3255	3255	0.00	54.93	0.75	0.86
13	A"	1261	1261	18.71	6.42	0.75	0.86
14	A"	1002	1002	56.72	2.27	0.75	0.86
15	A"	716	716	93.48	8.80	0.75	0.86
16	A"	338	338	1.32	4.97	0.75	0.86
17	A"	241	241	1.77	3.73	0.75	0.86
18	A"	105	105	2.06	2.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.252	0.292	0.000
C2	-1.272	0.384	0.000
Cl3	-2.094	-1.268	0.000
Cl4	0.881	2.035	0.000
Cl5	0.881	-0.556	1.499
Cl6	0.881	-0.556	-1.499
H7	-1.607	0.904	0.897
H8	-1.607	0.904	-0.897

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5269	2.8167	1.8534	1.8334	1.8334	2.1529	2.1529
C2	1.5269		1.8451	2.7131	2.7869	2.7869	1.0890	1.0890
Cl3	2.8167	1.8451		4.4449	3.4061	3.4061	2.3991	2.3991
Cl4	1.8534	2.7131	4.4449		2.9936	2.9936	2.8766	2.8766
Cl5	1.8334	2.7869	3.4061	2.9936		2.9982	2.9470	3.7498
Cl6	1.8334	2.7869	3.4061	2.9936	2.9982		3.7498	2.9470
H7	2.1529	1.0890	2.3991	2.8766	2.9470	3.7498		1.7932
H8	2.1529	1.0890	2.3991	2.8766	3.7498	2.9470	1.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.960	C1	C2	H7	109.640
C1	C2	H8	109.640	C2	C1	Cl4	106.360
C2	C1	Cl5	111.741	C2	C1	Cl6	111.741
Cl3	C2	H7	106.860	Cl3	C2	H8	106.860
Cl4	C1	Cl5	108.575	Cl4	C1	Cl6	108.575
Cl5	C1	Cl6	109.700	H7	C2	H8	110.836

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

using model chemistry: wB97X-D/SDD

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	-0.476
2	C	-0.432
3	Cl	-0.005
4	Cl	0.090
5	Cl	0.112
6	Cl	0.112
7	H	0.299
8	H	0.299

	x	y	z	Total
	-1.069	1.664	0.000	1.978
CHELPG
AIM
ESP

	x	y	z
x	6.623	1.348	0.000
y	1.348	9.572	0.000
z	0.000	0.000	7.739

<r²>	358.291
(<r²>)^1/2	18.929

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

using model chemistry: wB97X-D/SDD

States and conformations

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