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 wB97X-D/3-21G

	hartrees
Energy at 0K	-5201.841382
Energy at 298.15K
HF Energy	-5201.841382
Nuclear repulsion energy	413.039395

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 wB97X-D/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3166	3166	0.00	150.47	0.08	0.15
2	A_g	1539	1539	0.00	24.83	0.75	0.86
3	A_g	1350	1350	0.00	42.68	0.48	0.65
4	A_g	1070	1070	0.00	26.81	0.64	0.78
5	A_g	706	706	0.00	77.52	0.32	0.48
6	A_g	195	195	0.00	5.09	0.40	0.58
7	A_u	3253	3253	0.58	0.00	0.00	0.00
8	A_u	1170	1170	2.15	0.00	0.00	0.00
9	A_u	783	783	10.11	0.00	0.00	0.00
10	A_u	107	107	4.48	0.00	0.00	0.00
11	B_g	3229	3229	0.00	100.20	0.75	0.86
12	B_g	1352	1352	0.00	12.73	0.75	0.86
13	B_g	954	954	0.00	16.43	0.75	0.86
14	B_u	3174	3174	4.25	0.00	0.00	0.00
15	B_u	1537	1537	23.33	0.00	0.00	0.00
16	B_u	1284	1284	40.69	0.00	0.00	0.00
17	B_u	638	638	59.06	0.00	0.00	0.00
18	B_u	187	187	6.29	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12845.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12845.6 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 wB97X-D/3-21G

A	B	C
0.94195	0.01927	0.01902

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.497	0.569	0.000
C2	-0.497	-0.569	0.000
Br3	-0.497	2.289	0.000
Br4	0.497	-2.289	0.000
H5	1.117	0.565	0.894
H6	1.117	0.565	-0.894
H7	-1.117	-0.565	0.894
H8	-1.117	-0.565	-0.894

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5117	1.9869	2.8587	1.0877	1.0877	2.1661	2.1661
C2	1.5117		2.8587	1.9869	2.1661	2.1661	1.0877	1.0877
Br3	1.9869	2.8587		4.6856	2.5254	2.5254	3.0549	3.0549
Br4	2.8587	1.9869	4.6856		3.0549	3.0549	2.5254	2.5254
H5	1.0877	2.1661	2.5254	3.0549		1.7877	2.5038	3.0765
H6	1.0877	2.1661	2.5254	3.0549	1.7877		3.0765	2.5038
H7	2.1661	1.0877	3.0549	2.5254	2.5038	3.0765		1.7877
H8	2.1661	1.0877	3.0549	2.5254	3.0765	2.5038	1.7877

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.832	C1	C2	H7	111.841
C1	C2	H8	111.841	C2	C1	Br3	108.832
C2	C1	H5	111.841	C2	C1	H6	111.841
Br3	C1	H5	106.765	Br3	C1	H6	106.765
Br4	C2	H7	106.765	Br4	C2	H8	106.765
H5	C1	H6	110.522	H7	C2	H8	110.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.640
2	C	-0.640
3	Br	0.058
4	Br	0.058
5	H	0.291
6	H	0.291
7	H	0.291
8	H	0.291

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	-48.343	1.530	0.000
y	1.530	-55.993	0.000
z	0.000	0.000	-48.903

Traceless
	x	y	z
x	4.105	1.530	0.000
y	1.530	-7.370	0.000
z	0.000	0.000	3.265

Polar
3z²-r²	6.530
x²-y²	7.650
xy	1.530
xz	0.000
yz	0.000

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

	x	y	z
x	4.964	-2.611	0.000
y	-2.611	10.687	0.000
z	0.000	0.000	3.613

<r²> (average value of r²) Å²

<r²>	432.435
(<r²>)^1/2	20.795

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-5201.837944
Energy at 298.15K
HF Energy	-5201.837944
Nuclear repulsion energy	447.192523

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 wB97X-D/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3214	3214	0.00	107.29	0.75	0.86
2	A	3152	3152	8.17	195.22	0.02	0.03
3	A	1520	1520	1.91	8.99	0.73	0.84
4	A	1372	1372	18.80	5.88	0.62	0.77
5	A	1246	1246	1.25	27.34	0.75	0.86
6	A	1057	1057	3.14	3.96	0.64	0.78
7	A	922	922	11.71	15.04	0.53	0.70
8	A	578	578	6.94	17.42	0.13	0.23
9	A	236	236	1.31	2.05	0.44	0.62
10	A	80	80	0.29	2.14	0.74	0.85
11	B	3227	3227	0.78	29.04	0.75	0.86
12	B	3144	3144	1.89	53.33	0.75	0.86
13	B	1524	1524	26.31	24.32	0.75	0.86
14	B	1344	1344	46.69	1.97	0.75	0.86
15	B	1189	1189	1.81	10.95	0.75	0.86
16	B	865	865	26.86	1.96	0.75	0.86
17	B	618	618	13.11	15.50	0.75	0.86
18	B	369	369	5.32	4.31	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12827.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12827.7 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 wB97X-D/3-21G

A	B	C
0.24690	0.03025	0.02773

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.314	0.688	1.201
C2	-0.314	-0.688	1.201
Br3	-0.314	1.816	-0.298
Br4	0.314	-1.816	-0.298
H5	0.032	1.218	2.112
H6	1.398	0.635	1.123
H7	-0.032	-1.218	2.112
H8	-1.398	-0.635	1.123

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5124	1.9785	2.9182	1.0909	1.0883	2.1407	2.1652
C2	1.5124		2.9182	1.9785	2.1407	2.1652	1.0909	1.0883
Br3	1.9785	2.9182		3.6849	2.5069	2.5188	3.8849	3.0332
Br4	2.9182	1.9785	3.6849		3.8849	3.0332	2.5069	2.5188
H5	1.0909	2.1407	2.5069	3.8849		1.7849	2.4376	2.5413
H6	1.0883	2.1652	2.5188	3.0332	1.7849		2.5413	3.0714
H7	2.1407	1.0909	3.8849	2.5069	2.4376	2.5413		1.7849
H8	2.1652	1.0883	3.0332	2.5188	2.5413	3.0714	1.7849

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.748	C1	C2	H7	109.566
C1	C2	H8	111.684	C2	C1	Br3	112.748
C2	C1	H5	109.566	C2	C1	H6	111.684
Br3	C1	H5	105.861	Br3	C1	H6	106.806
Br4	C2	H7	105.861	Br4	C2	H8	106.806
H5	C1	H6	109.979	H7	C2	H8	109.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.647
2	C	-0.647
3	Br	0.073
4	Br	0.073
5	H	0.284
6	H	0.291
7	H	0.284
8	H	0.291

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	2.712	2.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.667	0.915	0.000
y	0.915	-53.132	0.000
z	0.000	0.000	-44.900

Traceless
	x	y	z
x	0.349	0.915	0.000
y	0.915	-6.348	0.000
z	0.000	0.000	5.999

Polar
3z²-r²	11.999
x²-y²	4.465
xy	0.915
xz	0.000
yz	0.000

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

	x	y	z
x	4.147	-1.072	0.000
y	-1.072	7.076	0.000
z	0.000	0.000	6.800

<r²> (average value of r²) Å²

<r²>	317.705
(<r²>)^1/2	17.824

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: wB97X-D/3-21G

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 CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: wB97X-D/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)