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 B3PW91/6-31G

	hartrees
Energy at 0K	-998.831457
Energy at 298.15K	-998.836050
Nuclear repulsion energy	189.515665

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3151	3018	0.00
2	A_g	1530	1465	0.00
3	A_g	1351	1294	0.00
4	A_g	1104	1057	0.00
5	A_g	711	681	0.00
6	A_g	287	275	0.00
7	A_u	3249	3111	2.71
8	A_u	1153	1104	1.28
9	A_u	803	769	5.71
10	A_u	112	107	9.90
11	B_g	3224	3088	0.00
12	B_g	1320	1264	0.00
13	B_g	1015	972	0.00
14	B_u	3159	3026	8.20
15	B_u	1528	1464	14.77
16	B_u	1285	1231	27.87
17	B_u	671	643	108.86
18	B_u	204	196	14.15

Unscaled Zero Point Vibrational Energy (zpe) 12929.0 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 12382.1 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 B3PW91/6-31G

A	B	C
0.95391	0.04726	0.04582

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.753	0.000
C2	0.000	-0.753	0.000
Cl3	-1.785	1.338	0.000
Cl4	1.785	-1.338	0.000
H5	0.455	1.173	0.896
H6	0.455	1.173	-0.896
H7	-0.455	-1.173	0.896
H8	-0.455	-1.173	-0.896

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5066	1.8779	2.7490	1.0887	1.0887	2.1726	2.1726
C2	1.5066		2.7490	1.8779	2.1726	2.1726	1.0887	1.0887
Cl3	1.8779	2.7490		4.4606	2.4174	2.4174	2.9791	2.9791
Cl4	2.7490	1.8779	4.4606		2.9791	2.9791	2.4174	2.4174
H5	1.0887	2.1726	2.4174	2.9791		1.7917	2.5161	3.0888
H6	1.0887	2.1726	2.4174	2.9791	1.7917		3.0888	2.5161
H7	2.1726	1.0887	2.9791	2.4174	2.5161	3.0888		1.7917
H8	2.1726	1.0887	2.9791	2.4174	3.0888	2.5161	1.7917

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	108.130	C1	C2	H7	112.677
C1	C2	H8	112.677	C2	C1	Cl3	108.130
C2	C1	H5	112.677	C2	C1	H6	112.677
Cl3	C1	H5	106.073	Cl3	C1	H6	106.073
Cl4	C2	H7	106.073	Cl4	C2	H8	106.073
H5	C1	H6	110.734	H7	C2	H8	110.734

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.466
2	C	-0.466
3	Cl	-0.028
4	Cl	-0.028
5	H	0.247
6	H	0.247
7	H	0.247
8	H	0.247

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	-44.656	5.654	0.000
y	5.654	-40.294	0.000
z	0.000	0.000	-37.442

Traceless
	x	y	z
x	-5.787	5.654	0.000
y	5.654	0.754	0.000
z	0.000	0.000	5.033

Polar
3z²-r²	10.066
x²-y²	-4.361
xy	5.654
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	210.954
(<r²>)^1/2	14.524

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-998.828406
Energy at 298.15K	-998.833151
HF Energy	-998.828406
Nuclear repulsion energy	196.839803

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3068	0.13
2	A	3131	2998	12.80
3	A	1505	1441	2.07
4	A	1361	1303	18.28
5	A	1244	1191	0.47
6	A	1085	1039	2.34
7	A	965	925	13.26
8	A	621	595	21.98
9	A	260	249	1.45
10	A	106	102	1.48
11	B	3218	3081	2.22
12	B	3122	2990	2.07
13	B	1505	1442	19.65
14	B	1345	1288	36.75
15	B	1177	1128	1.16
16	B	905	867	23.68
17	B	643	616	32.40
18	B	402	385	11.18

Unscaled Zero Point Vibrational Energy (zpe) 12899.2 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 12353.5 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 B3PW91/6-31G

A	B	C
0.31791	0.06982	0.06081

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.685	0.923
C2	-0.311	-0.685	0.923
Cl3	-0.311	1.747	-0.482
Cl4	0.311	-1.747	-0.482
H5	0.035	1.221	1.834
H6	1.395	0.652	0.819
H7	-0.035	-1.221	1.834
H8	-1.395	-0.652	0.819

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5038	1.8669	2.8077	1.0925	1.0894	2.1403	2.1693
C2	1.5038		2.8077	1.8669	2.1403	2.1693	1.0925	1.0894
Cl3	1.8669	2.8077		3.5480	2.3995	2.4076	3.7739	2.9360
Cl4	2.8077	1.8669	3.5480		3.7739	2.9360	2.3995	2.4076
H5	1.0925	2.1403	2.3995	3.7739		1.7892	2.4424	2.5656
H6	1.0894	2.1693	2.4076	2.9360	1.7892		2.5656	3.0791
H7	2.1403	1.0925	3.7739	2.3995	2.4424	2.5656		1.7892
H8	2.1693	1.0894	2.9360	2.4076	2.5656	3.0791	1.7892

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	112.366	C1	C2	H7	110.037
C1	C2	H8	112.569	C2	C1	Cl3	112.366
C2	C1	H5	110.037	C2	C1	H6	112.569
Cl3	C1	H5	105.339	Cl3	C1	H6	106.050
Cl4	C2	H7	105.339	Cl4	C2	H8	106.050
H5	C1	H6	110.176	H7	C2	H8	110.176

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.471
2	C	-0.471
3	Cl	-0.014
4	Cl	-0.014
5	H	0.236
6	H	0.249
7	H	0.236
8	H	0.249

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	3.512	3.512
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.320	1.737	0.000
y	1.737	-43.549	0.000
z	0.000	0.000	-35.261

Traceless
	x	y	z
x	2.086	1.737	0.000
y	1.737	-7.259	0.000
z	0.000	0.000	5.173

Polar
3z²-r²	10.347
x²-y²	6.230
xy	1.737
xz	0.000
yz	0.000

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

	x	y	z
x	4.195	-0.808	0.000
y	-0.808	6.512	0.000
z	0.000	0.000	6.199

<r²> (average value of r²) Å²

<r²>	171.855
(<r²>)^1/2	13.109

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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