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	hartrees
Energy at 0K	-1918.125970
Energy at 298.15K
HF Energy	-1918.125970
Nuclear repulsion energy	532.776565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	2982	5.71
2	A'	1451	1395	6.92
3	A'	1300	1250	9.12
4	A'	1068	1027	14.09
5	A'	809	778	29.68
6	A'	748	719	147.80
7	A'	552	531	20.10
8	A'	380	365	2.27
9	A'	306	294	0.98
10	A'	238	229	0.02
11	A'	149	143	0.60
12	A"	3168	3046	0.09
13	A"	1221	1174	12.78
14	A"	964	927	51.22
15	A"	709	682	99.63
16	A"	331	319	1.44
17	A"	240	231	0.72
18	A"	107	103	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.279	0.000
C2	-1.252	0.372	0.000
Cl3	-2.063	-1.207	0.000
Cl4	0.865	1.967	0.000
Cl5	0.865	-0.549	1.452
Cl6	0.865	-0.549	-1.452
H7	-1.565	0.911	0.891
H8	-1.565	0.911	-0.891

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5233	2.7640	1.7909	1.7749	1.7749	2.1340	2.1340
C2	1.5233		1.7746	2.6509	2.7275	2.7275	1.0872	1.0872
Cl3	2.7640	1.7746		4.3180	3.3334	3.3334	2.3505	2.3505
Cl4	1.7909	2.6509	4.3180		2.9053	2.9053	2.7956	2.7956
Cl5	1.7749	2.7275	3.3334	2.9053		2.9046	2.8895	3.6778
Cl6	1.7749	2.7275	3.3334	2.9053	2.9046		3.6778	2.8895
H7	2.1340	1.0872	2.3505	2.7956	2.8895	3.6778		1.7823
H8	2.1340	1.0872	2.3505	2.7956	3.6778	2.8895	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.662	C1	C2	H7	108.509
C1	C2	H8	108.509	C2	C1	Cl4	105.951
C2	C1	Cl5	111.348	C2	C1	Cl6	111.348
Cl3	C2	H7	108.019	Cl3	C2	H8	108.019
Cl4	C1	Cl5	109.130	Cl4	C1	Cl6	109.130
Cl5	C1	Cl6	109.823	H7	C2	H8	110.102

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

using model chemistry: B3PW91/cc-pVTZ

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	0.013
2	C	-0.093
3	Cl	-0.113
4	Cl	-0.051
5	Cl	-0.032
6	Cl	-0.032
7	H	0.154
8	H	0.154

	x	y	z	Total
	-0.724	1.243	0.000	1.439
CHELPG
AIM
ESP

	x	y	z
x	9.938	1.257	0.000
y	1.257	11.471	0.000
z	0.000	0.000	10.023

<r²>	340.914
(<r²>)^1/2	18.464

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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