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	hartrees
Energy at 0K	-1917.414918
Energy at 298.15K
HF Energy	-1917.414918
Nuclear repulsion energy	527.516823

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'	3036	3005	6.37	99.54	0.06	0.12
2	A'	1416	1401	6.60	7.35	0.71	0.83
3	A'	1292	1279	12.05	4.24	0.69	0.82
4	A'	1032	1021	16.74	5.16	0.18	0.30
5	A'	767	759	30.99	26.01	0.40	0.57
6	A'	701	694	192.09	0.55	0.75	0.86
7	A'	530	525	27.62	9.06	0.11	0.19
8	A'	368	365	3.21	12.76	0.15	0.27
9	A'	301	298	1.62	5.50	0.75	0.86
10	A'	237	235	0.01	4.12	0.73	0.84
11	A'	149	147	0.81	0.87	0.65	0.79
12	A"	3103	3070	0.05	64.01	0.75	0.86
13	A"	1215	1202	10.16	3.46	0.75	0.86
14	A"	950	940	66.36	2.00	0.75	0.86
15	A"	664	657	141.08	4.45	0.75	0.86
16	A"	330	326	2.56	3.91	0.75	0.86
17	A"	240	238	0.28	2.79	0.75	0.86
18	A"	112	111	0.95	1.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.278	0.000
C2	-1.253	0.376	0.000
Cl3	-2.084	-1.211	0.000
Cl4	0.871	1.990	0.000
Cl5	0.871	-0.559	1.469
Cl6	0.871	-0.559	-1.469
H7	-1.569	0.920	0.898
H8	-1.569	0.920	-0.898

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5314	2.7907	1.8128	1.7926	1.7926	2.1497	2.1497
C2	1.5314		1.7922	2.6678	2.7466	2.7466	1.0967	1.0967
Cl3	2.7907	1.7922		4.3574	3.3645	3.3645	2.3696	2.3696
Cl4	1.8128	2.6678	4.3574		2.9422	2.9422	2.8123	2.8123
Cl5	1.7926	2.7466	3.3645	2.9422		2.9377	2.9100	3.7077
Cl6	1.7926	2.7466	3.3645	2.9422	2.9377		3.7077	2.9100
H7	2.1497	1.0967	2.3696	2.8123	2.9100	3.7077		1.7969
H8	2.1497	1.0967	2.3696	2.8123	3.7077	2.9100	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.983	C1	C2	H7	108.633
C1	C2	H8	108.633	C2	C1	Cl4	105.525
C2	C1	Cl5	111.199	C2	C1	Cl6	111.199
Cl3	C2	H7	107.775	Cl3	C2	H8	107.775
Cl4	C1	Cl5	109.379	Cl4	C1	Cl6	109.379
Cl5	C1	Cl6	110.044	H7	C2	H8	110.010

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

using model chemistry: PBEPBE/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	-0.397
2	C	-0.471
3	Cl	-0.008
4	Cl	0.071
5	Cl	0.093
6	Cl	0.093
7	H	0.309
8	H	0.309

	x	y	z	Total
	-0.769	1.276	0.000	1.490
CHELPG
AIM
ESP

	x	y	z
x	9.008	1.490	0.000
y	1.490	11.147	0.000
z	0.000	0.000	9.381

<r²>	347.955
(<r²>)^1/2	18.654

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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