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 mPW1PW91/6-31G**

	hartrees
Energy at 0K	-999.017646
Energy at 298.15K	-999.022349
Nuclear repulsion energy	194.608903

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3134	2982	0.00
2	A_g	1507	1434	0.00
3	A_g	1363	1296	0.00
4	A_g	1086	1034	0.00
5	A_g	790	751	0.00
6	A_g	305	290	0.00
7	A_u	3219	3063	3.43
8	A_u	1166	1109	1.81
9	A_u	785	747	3.83
10	A_u	121	115	7.46
11	B_g	3198	3043	0.00
12	B_g	1311	1248	0.00
13	B_g	1027	977	0.00
14	B_u	3142	2990	14.98
15	B_u	1505	1432	8.47
16	B_u	1277	1215	34.09
17	B_u	749	712	101.17
18	B_u	215	205	10.76

Unscaled Zero Point Vibrational Energy (zpe) 12950.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 12322.0 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 mPW1PW91/6-31G**

A	B	C
0.97964	0.05007	0.04851

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.756	0.000
C2	0.000	-0.756	0.000
Cl3	-1.691	1.351	0.000
Cl4	1.691	-1.351	0.000
H5	0.489	1.152	0.889
H6	0.489	1.152	-0.889
H7	-0.489	-1.152	0.889
H8	-0.489	-1.152	-0.889

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5126	1.7920	2.7013	1.0893	1.0893	2.1617	2.1617
C2	1.5126		2.7013	1.7920	2.1617	2.1617	1.0893	1.0893
Cl3	1.7920	2.7013		4.3277	2.3625	2.3625	2.9153	2.9153
Cl4	2.7013	1.7920	4.3277		2.9153	2.9153	2.3625	2.3625
H5	1.0893	2.1617	2.3625	2.9153		1.7777	2.5041	3.0710
H6	1.0893	2.1617	2.3625	2.9153	1.7777		3.0710	2.5041
H7	2.1617	1.0893	2.9153	2.3625	2.5041	3.0710		1.7777
H8	2.1617	1.0893	2.9153	2.3625	3.0710	2.5041	1.7777

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	109.372	C1	C2	H7	111.329
C1	C2	H8	111.329	C2	C1	Cl3	109.372
C2	C1	H5	111.329	C2	C1	H6	111.329
Cl3	C1	H5	107.648	Cl3	C1	H6	107.648
Cl4	C2	H7	107.648	Cl4	C2	H8	107.648
H5	C1	H6	109.377	H7	C2	H8	109.377

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.354
2	C	-0.354
3	Cl	-0.058
4	Cl	-0.058
5	H	0.206
6	H	0.206
7	H	0.206
8	H	0.206

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	-42.205	4.428	0.000
y	4.428	-39.779	0.000
z	0.000	0.000	-37.278

Traceless
	x	y	z
x	-3.676	4.428	0.000
y	4.428	-0.038	0.000
z	0.000	0.000	3.714

Polar
3z²-r²	7.428
x²-y²	-2.425
xy	4.428
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>	200.320
(<r²>)^1/2	14.153

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-999.017050
Energy at 298.15K	-999.021889
HF Energy	-999.017050
Nuclear repulsion energy	201.885747

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3031	0.57
2	A	3122	2971	19.84
3	A	1485	1413	0.67
4	A	1364	1298	22.46
5	A	1251	1191	0.93
6	A	1069	1017	1.07
7	A	970	923	13.97
8	A	683	650	19.59
9	A	263	250	0.96
10	A	116	111	1.02
11	B	3197	3042	3.88
12	B	3115	2964	3.43
13	B	1481	1409	13.49
14	B	1336	1271	39.33
15	B	1183	1126	1.13
16	B	908	864	22.77
17	B	707	673	26.22
18	B	415	395	8.62

Unscaled Zero Point Vibrational Energy (zpe) 12925.7 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 12298.8 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 mPW1PW91/6-31G**

A	B	C
0.33676	0.07351	0.06407

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

Geometric Data calculated at mPW1PW91/6-31G**

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	1.699	-0.469
Cl4	0.293	-1.699	-0.469
H5	0.002	1.204	1.810
H6	1.381	0.665	0.826
H7	-0.002	-1.204	1.810
H8	-1.381	-0.665	0.826

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5098	1.7873	2.7528	1.0918	1.0896	2.1314	2.1586
C2	1.5098		2.7528	1.7873	2.1314	2.1586	1.0918	1.0896
Cl3	1.7873	2.7528		3.4491	2.3505	2.3554	3.7020	2.9070
Cl4	2.7528	1.7873	3.4491		3.7020	2.9070	2.3505	2.3554
H5	1.0918	2.1314	2.3505	3.7020		1.7776	2.4074	2.5246
H6	1.0896	2.1586	2.3554	2.9070	1.7776		2.5246	3.0657
H7	2.1314	1.0918	3.7020	2.3505	2.4074	2.5246		1.7776
H8	2.1586	1.0896	2.9070	2.3554	2.5246	3.0657	1.7776

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	112.946	C1	C2	H7	108.964
C1	C2	H8	111.253	C2	C1	Cl3	112.946
C2	C1	H5	108.964	C2	C1	H6	111.253
Cl3	C1	H5	106.958	Cl3	C1	H6	107.423
Cl4	C2	H7	106.958	Cl4	C2	H8	107.423
H5	C1	H6	109.153	H7	C2	H8	109.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	C	-0.352
3	Cl	-0.048
4	Cl	-0.048
5	H	0.195
6	H	0.206
7	H	0.195
8	H	0.206

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	2.924	2.924
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.129	1.260	0.000
y	1.260	-42.121	0.000
z	0.000	0.000	-35.028

Traceless
	x	y	z
x	1.446	1.260	0.000
y	1.260	-6.042	0.000
z	0.000	0.000	4.596

Polar
3z²-r²	9.193
x²-y²	4.992
xy	1.260
xz	0.000
yz	0.000

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

	x	y	z
x	4.694	-0.586	0.000
y	-0.586	6.691	0.000
z	0.000	0.000	6.291

<r²> (average value of r²) Å²

<r²>	164.208
(<r²>)^1/2	12.814

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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