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	hartrees
Energy at 0K	-1917.949292
Energy at 298.15K
HF Energy	-1917.949292
Nuclear repulsion energy	530.694133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	2991	4.75
2	A'	1465	1404	7.11
3	A'	1327	1271	11.12
4	A'	1071	1027	16.51
5	A'	820	786	37.27
6	A'	754	723	163.66
7	A'	555	532	25.12
8	A'	386	370	2.77
9	A'	312	299	1.27
10	A'	243	233	0.07
11	A'	152	146	0.77
12	A"	3195	3062	0.11
13	A"	1241	1190	12.10
14	A"	980	939	64.98
15	A"	718	688	115.98
16	A"	338	324	1.27
17	A"	246	236	0.94
18	A"	111	107	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.278	0.000
C2	-1.254	0.372	0.000
Cl3	-2.076	-1.204	0.000
Cl4	0.868	1.974	0.000
Cl5	0.868	-0.554	1.459
Cl6	0.868	-0.554	-1.459
H7	-1.564	0.917	0.893
H8	-1.564	0.917	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5314	2.7786	1.7972	1.7809	1.7809	2.1414	2.1414
C2	1.5314		1.7780	2.6588	2.7367	2.7367	1.0909	1.0909
Cl3	2.7786	1.7780		4.3324	3.3496	3.3496	2.3577	2.3577
Cl4	1.7972	2.6588	4.3324		2.9182	2.9182	2.7984	2.7984
Cl5	1.7809	2.7367	3.3496	2.9182		2.9175	2.8980	3.6890
Cl6	1.7809	2.7367	3.3496	2.9182	2.9175		3.6890	2.8980
H7	2.1414	1.0909	2.3577	2.7984	2.8980	3.6890		1.7860
H8	2.1414	1.0909	2.3577	2.7984	3.6890	2.8980	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.991	C1	C2	H7	108.326
C1	C2	H8	108.326	C2	C1	Cl4	105.755
C2	C1	Cl5	111.203	C2	C1	Cl6	111.203
Cl3	C2	H7	108.137	Cl3	C2	H8	108.137
Cl4	C1	Cl5	109.290	Cl4	C1	Cl6	109.290
Cl5	C1	Cl6	109.988	H7	C2	H8	109.890

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

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	-0.342
2	C	-0.328
3	Cl	-0.003
4	Cl	0.060
5	Cl	0.083
6	Cl	0.083
7	H	0.224
8	H	0.224

	x	y	z	Total
	-0.819	1.340	0.000	1.570
CHELPG
AIM
ESP

	x	y	z
x	8.226	1.252	0.000
y	1.252	10.056	0.000
z	0.000	0.000	8.651

<r²>	343.508
(<r²>)^1/2	18.534

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

using model chemistry: B3PW91/6-31G**

States and conformations

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