CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/TZVP

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-998.577903
Energy at 298.15K	-998.582634
HF Energy	-998.577903
Nuclear repulsion energy	199.991884

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 PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3034	0.56
2	A	3013	2979	21.64
3	A	1418	1402	1.55
4	A	1302	1287	19.35
5	A	1189	1176	1.39
6	A	1025	1013	1.60
7	A	925	914	11.21
8	A	640	633	19.63
9	A	257	254	0.91
10	A	112	111	0.84
11	B	3084	3048	4.90
12	B	3005	2971	3.05
13	B	1414	1398	13.78
14	B	1276	1262	40.31
15	B	1125	1112	1.23
16	B	866	857	21.32
17	B	661	653	27.41
18	B	398	393	9.24

Unscaled Zero Point Vibrational Energy (zpe) 12389.3 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12248.1 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 PBEPBEultrafine/TZVP

A	B	C
0.33036	0.07210	0.06283

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.297	0.694	0.899
C2	-0.297	-0.694	0.899
Cl3	-0.297	1.717	-0.473
Cl4	0.297	-1.717	-0.473
H5	0.003	1.211	1.823
H6	1.390	0.666	0.829
H7	-0.003	-1.211	1.823
H8	-1.390	-0.666	0.829

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5097	1.8115	2.7746	1.0989	1.0962	2.1385	2.1678
C2	1.5097		2.7746	1.8115	2.1385	2.1678	1.0989	1.0962
Cl3	1.8115	2.7746		3.4853	2.3708	2.3763	3.7329	2.9278
Cl4	2.7746	1.8115	3.4853		3.7329	2.9278	2.3708	2.3763
H5	1.0989	2.1385	2.3708	3.7329		1.7915	2.4217	2.5398
H6	1.0962	2.1678	2.3763	2.9278	1.7915		2.5398	3.0827
H7	2.1385	1.0989	3.7329	2.3708	2.4217	2.5398		1.7915
H8	2.1678	1.0962	2.9278	2.3763	2.5398	3.0827	1.7915

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	113.003	C1	C2	H7	109.112
C1	C2	H8	111.598	C2	C1	Cl3	113.003
C2	C1	H5	109.112	C2	C1	H6	111.598
Cl3	C1	H5	106.513	Cl3	C1	H6	107.039
Cl4	C2	H7	106.513	Cl4	C2	H8	107.039
H5	C1	H6	109.403	H7	C2	H8	109.403

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.236
2	C	-0.236
3	Cl	-0.103
4	Cl	-0.103
5	H	0.164
6	H	0.175
7	H	0.164
8	H	0.175

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	2.791	2.791
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.671	1.165	0.000
y	1.165	-42.530	0.000
z	0.000	0.000	-35.436

Traceless
	x	y	z
x	1.313	1.165	0.000
y	1.165	-5.977	0.000
z	0.000	0.000	4.664

Polar
3z²-r²	9.328
x²-y²	4.860
xy	1.165
xz	0.000
yz	0.000

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

	x	y	z
x	5.507	-0.550	0.000
y	-0.550	7.769	0.000
z	0.000	0.000	7.190

<r²> (average value of r²) Å²

<r²>	167.189
(<r²>)^1/2	12.930

	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: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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