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	hartrees
Energy at 0K	-1918.171054
Energy at 298.15K
HF Energy	-1918.171054
Nuclear repulsion energy	533.230199

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'	3139	3139	5.29	83.85	0.08	0.14
2	A'	1478	1478	6.24	7.18	0.67	0.80
3	A'	1357	1357	12.86	2.61	0.72	0.84
4	A'	1094	1094	10.95	2.55	0.26	0.41
5	A'	845	845	52.37	22.80	0.49	0.66
6	A'	777	777	139.45	1.08	0.02	0.04
7	A'	563	563	20.69	9.04	0.11	0.20
8	A'	391	391	1.83	9.98	0.19	0.33
9	A'	317	317	0.93	4.74	0.75	0.86
10	A'	249	249	0.01	3.77	0.71	0.83
11	A'	157	157	0.67	0.72	0.67	0.81
12	A"	3207	3207	0.21	54.63	0.75	0.86
13	A"	1271	1271	9.19	3.99	0.75	0.86
14	A"	1001	1001	67.78	1.77	0.75	0.86
15	A"	744	744	105.99	6.47	0.75	0.86
16	A"	346	346	1.30	3.55	0.75	0.86
17	A"	254	254	0.59	2.38	0.75	0.86
18	A"	113	113	1.20	1.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.285	0.000
C2	-1.255	0.368	0.000
Cl3	-2.045	-1.222	0.000
Cl4	0.859	1.972	0.000
Cl5	0.859	-0.543	1.454
Cl6	0.859	-0.543	-1.454
H7	-1.573	0.902	0.893
H8	-1.573	0.902	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5270	2.7617	1.7872	1.7743	1.7743	2.1384	2.1384
C2	1.5270		1.7752	2.6543	2.7234	2.7234	1.0877	1.0877
Cl3	2.7617	1.7752		4.3170	3.3180	3.3180	2.3517	2.3517
Cl4	1.7872	2.6543	4.3170		2.9054	2.9054	2.8036	2.8036
Cl5	1.7743	2.7234	3.3180	2.9054		2.9074	2.8850	3.6761
Cl6	1.7743	2.7234	3.3180	2.9054	2.9074		3.6761	2.8850
H7	2.1384	1.0877	2.3517	2.8036	2.8850	3.6761		1.7852
H8	2.1384	1.0877	2.3517	2.8036	3.6761	2.8850	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.294	C1	C2	H7	108.576
C1	C2	H8	108.576	C2	C1	Cl4	106.165
C2	C1	Cl5	110.947	C2	C1	Cl6	110.947
Cl3	C2	H7	108.043	Cl3	C2	H8	108.043
Cl4	C1	Cl5	109.328	Cl4	C1	Cl6	109.328
Cl5	C1	Cl6	110.032	H7	C2	H8	110.302

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

using model chemistry: M06-2X/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	-0.382
2	C	-0.489
3	Cl	-0.005
4	Cl	0.069
5	Cl	0.088
6	Cl	0.088
7	H	0.315
8	H	0.315

	x	y	z	Total
	-0.832	1.351	0.000	1.586
CHELPG
AIM
ESP

	x	y	z
x	8.369	1.321	0.000
y	1.321	10.570	0.000
z	0.000	0.000	8.895

<r²>	341.364
(<r²>)^1/2	18.476

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

using model chemistry: M06-2X/6-311G*

States and conformations

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