CCCBDB calculation results Page

using model chemistry: TPSSh/TZVP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at TPSSh/TZVP

Rotational Constants (cm^-1) from geometry optimized at TPSSh/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-999.102947
Energy at 298.15K	-999.107716
HF Energy	-999.102947
Nuclear repulsion energy	200.570134

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3029	0.71
2	A	3085	2973	24.24
3	A	1481	1428	0.55
4	A	1346	1297	21.87
5	A	1224	1179	1.26
6	A	1046	1008	1.11
7	A	949	915	11.49
8	A	651	628	23.69
9	A	253	244	0.86
10	A	111	107	1.00
11	B	3158	3043	6.13
12	B	3076	2965	3.09
13	B	1477	1423	9.92
14	B	1322	1274	49.32
15	B	1158	1116	1.03
16	B	892	859	19.28
17	B	672	648	31.28
18	B	399	385	9.87

Unscaled Zero Point Vibrational Energy (zpe) 12721.9 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 12260.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/TZVP

A	B	C
0.33017	0.07273	0.06332

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.693	0.901
C2	-0.299	-0.693	0.901
Cl3	-0.299	1.709	-0.473
Cl4	0.299	-1.709	-0.473
H5	0.005	1.212	1.814
H6	1.383	0.665	0.825
H7	-0.005	-1.212	1.814
H8	-1.383	-0.665	0.825

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5096	1.8099	2.7672	1.0905	1.0876	2.1343	2.1630
C2	1.5096		2.7672	1.8099	2.1343	2.1630	1.0905	1.0876
Cl3	1.8099	2.7672		3.4688	2.3605	2.3667	3.7212	2.9144
Cl4	2.7672	1.8099	3.4688		3.7212	2.9144	2.3605	2.3667
H5	1.0905	2.1343	2.3605	3.7212		1.7827	2.4234	2.5354
H6	1.0876	2.1630	2.3667	2.9144	1.7827		2.5354	3.0692
H7	2.1343	1.0905	3.7212	2.3605	2.4234	2.5354		1.7827
H8	2.1630	1.0876	2.9144	2.3667	2.5354	3.0692	1.7827

picture of Ethane, 1,2-dichloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.627	C1	C2	H7	109.279
C1	C2	H8	111.744	C2	C1	Cl3	112.627
C2	C1	H5	109.279	C2	C1	H6	111.744
Cl3	C1	H5	106.288	Cl3	C1	H6	106.871
Cl4	C2	H7	106.288	Cl4	C2	H8	106.871
H5	C1	H6	109.859	H7	C2	H8	109.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.166
2	C	-0.166
3	Cl	-0.140
4	Cl	-0.140
5	H	0.147
6	H	0.159
7	H	0.147
8	H	0.159

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	2.946	2.946
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.331	-0.575	0.000
y	-0.575	7.480	0.000
z	0.000	0.000	7.010

<r²> (average value of r²) Å²

<r²>	166.041
(<r²>)^1/2	12.886

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

using model chemistry: TPSSh/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂ClCH₂Cl (Ethane, 1,2-dichloro-)