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	hartrees
Energy at 0K	-1917.946900
Energy at 298.15K
HF Energy	-1917.946900
Nuclear repulsion energy	530.691816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2993	4.93
2	A'	1481	1417	7.10
3	A'	1341	1283	12.14
4	A'	1073	1027	16.19
5	A'	821	786	36.80
6	A'	755	722	164.82
7	A'	555	531	25.01
8	A'	386	369	2.76
9	A'	312	298	1.27
10	A'	243	233	0.07
11	A'	152	146	0.77
12	A"	3199	3061	0.05
13	A"	1253	1199	11.35
14	A"	988	945	64.77
15	A"	719	688	117.66
16	A"	339	324	1.24
17	A"	247	236	0.93
18	A"	112	107	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.278	0.000
C2	-1.254	0.372	0.000
Cl3	-2.075	-1.205	0.000
Cl4	0.868	1.974	0.000
Cl5	0.868	-0.553	1.459
Cl6	0.868	-0.553	-1.459
H7	-1.564	0.918	0.893
H8	-1.564	0.918	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5318	2.7788	1.7971	1.7807	1.7807	2.1425	2.1425
C2	1.5318		1.7781	2.6587	2.7365	2.7365	1.0914	1.0914
Cl3	2.7788	1.7781		4.3323	3.3492	3.3492	2.3585	2.3585
Cl4	1.7971	2.6587	4.3323		2.9184	2.9184	2.7985	2.7985
Cl5	1.7807	2.7365	3.3492	2.9184		2.9176	2.8986	3.6896
Cl6	1.7807	2.7365	3.3492	2.9184	2.9176		3.6896	2.8986
H7	2.1425	1.0914	2.3585	2.7985	2.8986	3.6896		1.7861
H8	2.1425	1.0914	2.3585	2.7985	3.6896	2.8986	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.973	C1	C2	H7	108.350
C1	C2	H8	108.350	C2	C1	Cl4	105.732
C2	C1	Cl5	111.183	C2	C1	Cl6	111.183
Cl3	C2	H7	108.155	Cl3	C2	H8	108.155
Cl4	C1	Cl5	109.307	Cl4	C1	Cl6	109.307
Cl5	C1	Cl6	110.016	H7	C2	H8	109.818

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	-0.334
2	C	-0.414
3	Cl	-0.000
4	Cl	0.060
5	Cl	0.083
6	Cl	0.083
7	H	0.261
8	H	0.261

	x	y	z	Total
	-0.812	1.340	0.000	1.567
CHELPG
AIM
ESP

	x	y	z
x	8.194	1.253	0.000
y	1.253	10.037	0.000
z	0.000	0.000	8.634

<r²>	343.503
(<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)