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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-998.500540
Energy at 298.15K	-998.505131
HF Energy	-998.500540
Nuclear repulsion energy	192.906942

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3044	2994	0.00
2	A_g	1468	1443	0.00
3	A_g	1313	1292	0.00
4	A_g	1051	1034	0.00
5	A_g	742	730	0.00
6	A_g	293	288	0.00
7	A_u	3124	3072	5.24
8	A_u	1124	1105	2.24
9	A_u	766	753	4.12
10	A_u	119	117	6.96
11	B_g	3101	3050	0.00
12	B_g	1270	1249	0.00
13	B_g	995	978	0.00
14	B_u	3052	3002	16.08
15	B_u	1469	1444	6.67
16	B_u	1235	1214	34.62
17	B_u	705	693	104.27
18	B_u	208	204	11.01

Unscaled Zero Point Vibrational Energy (zpe) 12538.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12331.6 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/6-31G*

A	B	C
0.96085	0.04925	0.04772

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.479	0.591	0.000
C2	-0.479	-0.591	0.000
Cl3	-0.479	2.129	0.000
Cl4	0.479	-2.129	0.000
H5	1.113	0.595	0.898
H6	1.113	0.595	-0.898
H7	-1.113	-0.595	0.898
H8	-1.113	-0.595	-0.898

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5206	1.8118	2.7196	1.0996	1.0996	2.1786	2.1786
C2	1.5206		2.7196	1.8118	2.1786	2.1786	1.0996	1.0996
Cl3	1.8118	2.7196		4.3641	2.3863	2.3863	2.9373	2.9373
Cl4	2.7196	1.8118	4.3641		2.9373	2.9373	2.3863	2.3863
H5	1.0996	2.1786	2.3863	2.9373		1.7959	2.5246	3.0982
H6	1.0996	2.1786	2.3863	2.9373	1.7959		3.0982	2.5246
H7	2.1786	1.0996	2.9373	2.3863	2.5246	3.0982		1.7959
H8	2.1786	1.0996	2.9373	2.3863	3.0982	2.5246	1.7959

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	109.081	C1	C2	H7	111.486
C1	C2	H8	111.486	C2	C1	Cl3	109.081
C2	C1	H5	111.486	C2	C1	H6	111.486
Cl3	C1	H5	107.569	Cl3	C1	H6	107.569
Cl4	C2	H7	107.569	Cl4	C2	H8	107.569
H5	C1	H6	109.491	H7	C2	H8	109.491

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.402
2	C	-0.402
3	Cl	-0.053
4	Cl	-0.053
5	H	0.228
6	H	0.228
7	H	0.228
8	H	0.228

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	-37.051	2.064	0.000
y	2.064	-44.907	0.000
z	0.000	0.000	-37.404

Traceless
	x	y	z
x	4.105	2.064	0.000
y	2.064	-7.680	0.000
z	0.000	0.000	3.575

Polar
3z²-r²	7.150
x²-y²	7.856
xy	2.064
xz	0.000
yz	0.000

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

	x	y	z
x	5.343	-1.499	0.000
y	-1.499	9.064	0.000
z	0.000	0.000	4.434

<r²> (average value of r²) Å²

<r²>	203.273
(<r²>)^1/2	14.257

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-998.498097
Energy at 298.15K	-998.502831
HF Energy	-998.498097
Nuclear repulsion energy	200.119979

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3034	0.61
2	A	3027	2977	21.49
3	A	1447	1423	0.47
4	A	1320	1298	23.16
5	A	1210	1190	1.58
6	A	1032	1015	0.94
7	A	938	922	14.10
8	A	651	640	18.97
9	A	257	253	1.04
10	A	113	112	0.87
11	B	3098	3047	5.96
12	B	3019	2969	3.18
13	B	1443	1419	12.66
14	B	1295	1273	42.49
15	B	1146	1127	1.39
16	B	877	863	23.16
17	B	673	662	27.45
18	B	402	395	8.90

Unscaled Zero Point Vibrational Energy (zpe) 12515.6 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12309.1 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/6-31G*

A	B	C
0.33062	0.07227	0.06296

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.700	0.897
C2	-0.295	-0.700	0.897
Cl3	-0.295	1.715	-0.473
Cl4	0.295	-1.715	-0.473
H5	-0.003	1.212	1.827
H6	1.393	0.671	0.836
H7	0.003	-1.212	1.827
H8	-1.393	-0.671	0.836

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5182	1.8044	2.7760	1.1028	1.1002	2.1457	2.1746
C2	1.5182		2.7760	1.8044	2.1457	2.1746	1.1028	1.1002
Cl3	1.8044	2.7760		3.4794	2.3732	2.3774	3.7344	2.9342
Cl4	2.7760	1.8044	3.4794		3.7344	2.9342	2.3732	2.3774
H5	1.1028	2.1457	2.3732	3.7344		1.7952	2.4236	2.5415
H6	1.1002	2.1746	2.3774	2.9342	1.7952		2.5415	3.0917
H7	2.1457	1.1028	3.7344	2.3732	2.4236	2.5415		1.7952
H8	2.1746	1.1002	2.9342	2.3774	2.5415	3.0917	1.7952

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	113.053	C1	C2	H7	108.873
C1	C2	H8	111.297	C2	C1	Cl3	113.053
C2	C1	H5	108.873	C2	C1	H6	111.297
Cl3	C1	H5	106.942	Cl3	C1	H6	107.375
Cl4	C2	H7	106.942	Cl4	C2	H8	107.375
H5	C1	H6	109.153	H7	C2	H8	109.153

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.401
2	C	-0.401
3	Cl	-0.043
4	Cl	-0.043
5	H	0.216
6	H	0.228
7	H	0.216
8	H	0.228

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	2.856	2.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.259	1.202	0.000
y	1.202	-42.104	0.000
z	0.000	0.000	-35.111

Traceless
	x	y	z
x	1.348	1.202	0.000
y	1.202	-5.918	0.000
z	0.000	0.000	4.570

Polar
3z²-r²	9.140
x²-y²	4.845
xy	1.202
xz	0.000
yz	0.000

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

	x	y	z
x	4.765	-0.591	0.000
y	-0.591	6.968	0.000
z	0.000	0.000	6.426

<r²> (average value of r²) Å²

<r²>	166.720
(<r²>)^1/2	12.912

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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