CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-998.591084
Energy at 298.15K	-998.595796
HF Energy	-998.591084
Nuclear repulsion energy	194.751731

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	2982	0.00
2	A_g	1516	1441	0.00
3	A_g	1372	1304	0.00
4	A_g	1092	1038	0.00
5	A_g	796	756	0.00
6	A_g	306	291	0.00
7	A_u	3219	3059	3.56
8	A_u	1174	1115	2.10
9	A_u	789	750	3.90
10	A_u	124	118	7.43
11	B_g	3198	3039	0.00
12	B_g	1318	1253	0.00
13	B_g	1034	983	0.00
14	B_u	3145	2989	15.19
15	B_u	1516	1441	8.70
16	B_u	1286	1222	35.09
17	B_u	755	718	100.14
18	B_u	217	207	10.68

Unscaled Zero Point Vibrational Energy (zpe) 12997.7 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 12351.7 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 PBE1PBE/6-31G*

A	B	C
0.97799	0.05019	0.04862

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.473	0.590	0.000
C2	-0.473	-0.590	0.000
Cl3	-0.473	2.109	0.000
Cl4	0.473	-2.109	0.000
H5	1.105	0.591	0.890
H6	1.105	0.591	-0.890
H7	-1.105	-0.591	0.890
H8	-1.105	-0.591	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5129	1.7895	2.6988	1.0913	1.0913	2.1627	2.1627
C2	1.5129		2.6988	1.7895	2.1627	2.1627	1.0913	1.0913
Cl3	1.7895	2.6988		4.3224	2.3636	2.3636	2.9118	2.9118
Cl4	2.6988	1.7895	4.3224		2.9118	2.9118	2.3636	2.3636
H5	1.0913	2.1627	2.3636	2.9118		1.7801	2.5058	3.0737
H6	1.0913	2.1627	2.3636	2.9118	1.7801		3.0737	2.5058
H7	2.1627	1.0913	2.9118	2.3636	2.5058	3.0737		1.7801
H8	2.1627	1.0913	2.9118	2.3636	3.0737	2.5058	1.7801

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	109.331	C1	C2	H7	111.261
C1	C2	H8	111.261	C2	C1	Cl3	109.331
C2	C1	H5	111.261	C2	C1	H6	111.261
Cl3	C1	H5	107.789	Cl3	C1	H6	107.789
Cl4	C2	H7	107.789	Cl4	C2	H8	107.789
H5	C1	H6	109.285	H7	C2	H8	109.285

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.435
2	C	-0.435
3	Cl	-0.052
4	Cl	-0.052
5	H	0.243
6	H	0.243
7	H	0.243
8	H	0.243

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.029	2.107	0.000
y	2.107	-45.092	0.000
z	0.000	0.000	-37.359

Traceless
	x	y	z
x	4.197	2.107	0.000
y	2.107	-7.898	0.000
z	0.000	0.000	3.701

Polar
3z²-r²	7.403
x²-y²	8.063
xy	2.107
xz	0.000
yz	0.000

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

	x	y	z
x	5.216	-1.443	0.000
y	-1.443	8.502	0.000
z	0.000	0.000	4.344

<r²> (average value of r²) Å²

<r²>	199.994
(<r²>)^1/2	14.142

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-998.588678
Energy at 298.15K	-998.593522
HF Energy	-998.588678
Nuclear repulsion energy	202.109105

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3025	0.58
2	A	3124	2969	20.17
3	A	1497	1422	0.57
4	A	1373	1305	23.53
5	A	1259	1196	1.08
6	A	1075	1022	0.93
7	A	977	928	14.00
8	A	688	654	19.40
9	A	264	250	0.93
10	A	118	112	0.99
11	B	3196	3037	4.13
12	B	3117	2962	3.33
13	B	1492	1418	14.11
14	B	1346	1279	39.20
15	B	1191	1132	1.32
16	B	914	868	23.12
17	B	713	677	25.39
18	B	417	396	8.38

Unscaled Zero Point Vibrational Energy (zpe) 12971.5 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 12326.8 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 PBE1PBE/6-31G*

A	B	C
0.33627	0.07386	0.06433

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.696	0.889
C2	-0.293	-0.696	0.889
Cl3	-0.293	1.695	-0.469
Cl4	0.293	-1.695	-0.469
H5	-0.000	1.205	1.812
H6	1.382	0.665	0.829
H7	0.000	-1.205	1.812
H8	-1.382	-0.665	0.829

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5103	1.7846	2.7497	1.0938	1.0917	2.1331	2.1594
C2	1.5103		2.7497	1.7846	2.1331	2.1594	1.0938	1.0917
Cl3	1.7846	2.7497		3.4398	2.3516	2.3563	3.7008	2.9056
Cl4	2.7497	1.7846	3.4398		3.7008	2.9056	2.3516	2.3563
H5	1.0938	2.1331	2.3516	3.7008		1.7801	2.4091	2.5244
H6	1.0917	2.1594	2.3563	2.9056	1.7801		2.5244	3.0683
H7	2.1331	1.0938	3.7008	2.3516	2.4091	2.5244		1.7801
H8	2.1594	1.0917	2.9056	2.3563	2.5244	3.0683	1.7801

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	112.866	C1	C2	H7	108.944
C1	C2	H8	111.159	C2	C1	Cl3	112.866
C2	C1	H5	108.944	C2	C1	H6	111.159
Cl3	C1	H5	107.108	Cl3	C1	H6	107.556
Cl4	C2	H7	107.108	Cl4	C2	H8	107.556
H5	C1	H6	109.071	H7	C2	H8	109.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.434
2	C	-0.434
3	Cl	-0.042
4	Cl	-0.042
5	H	0.232
6	H	0.244
7	H	0.232
8	H	0.244

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	2.914	2.914
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.223	1.230	0.000
y	1.230	-42.185	0.000
z	0.000	0.000	-35.100

Traceless
	x	y	z
x	1.419	1.230	0.000
y	1.230	-6.023	0.000
z	0.000	0.000	4.604

Polar
3z²-r²	9.209
x²-y²	4.961
xy	1.230
xz	0.000
yz	0.000

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

	x	y	z
x	4.664	-0.583	0.000
y	-0.583	6.631	0.000
z	0.000	0.000	6.255

<r²> (average value of r²) Å²

<r²>	163.774
(<r²>)^1/2	12.797

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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