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 B97D3/6-31G(2df,p)

	hartrees
Energy at 0K	-5224.936907
Energy at 298.15K
HF Energy	-5224.936907
Nuclear repulsion energy	418.057313

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 B97D3/6-31G(2df,p)

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	3051	3051	0.00	132.25	0.04	0.07
2	A_g	1454	1454	0.00	11.66	0.73	0.85
3	A_g	1252	1252	0.00	26.59	0.36	0.53
4	A_g	1040	1040	0.00	8.15	0.73	0.84
5	A_g	643	643	0.00	95.31	0.26	0.41
6	A_g	188	188	0.00	4.45	0.24	0.39
7	A_u	3136	3136	2.37	0.00	0.00	0.00
8	A_u	1080	1080	2.73	0.00	0.00	0.00
9	A_u	748	748	3.22	0.00	0.00	0.00
10	A_u	102	102	3.96	0.00	0.00	0.00
11	B_g	3112	3112	0.00	80.22	0.75	0.86
12	B_g	1260	1260	0.00	4.70	0.75	0.86
13	B_g	931	931	0.00	3.72	0.75	0.86
14	B_u	3060	3060	9.37	0.00	0.00	0.00
15	B_u	1453	1453	3.78	0.00	0.00	0.00
16	B_u	1184	1184	49.93	0.00	0.00	0.00
17	B_u	578	578	74.81	0.00	0.00	0.00
18	B_u	180	180	6.56	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12225.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12225.5 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 B97D3/6-31G(2df,p)

A	B	C
0.93679	0.01981	0.01955

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

Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.496	0.572	0.000
C2	-0.496	-0.572	0.000
Br3	-0.496	2.256	0.000
Br4	0.496	-2.256	0.000
H5	1.125	0.568	0.894
H6	1.125	0.568	-0.894
H7	-1.125	-0.568	0.894
H8	-1.125	-0.568	-0.894

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5140	1.9547	2.8279	1.0928	1.0928	2.1735	2.1735
C2	1.5140		2.8279	1.9547	2.1735	2.1735	1.0928	1.0928
Br3	1.9547	2.8279		4.6199	2.5052	2.5052	3.0278	3.0278
Br4	2.8279	1.9547	4.6199		3.0278	3.0278	2.5052	2.5052
H5	1.0928	2.1735	2.5052	3.0278		1.7881	2.5194	3.0894
H6	1.0928	2.1735	2.5052	3.0278	1.7881		3.0894	2.5194
H7	2.1735	1.0928	3.0278	2.5052	2.5194	3.0894		1.7881
H8	2.1735	1.0928	3.0278	2.5052	3.0894	2.5194	1.7881

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	108.561	C1	C2	H7	111.961
C1	C2	H8	111.961	C2	C1	Br3	108.561
C2	C1	H5	111.961	C2	C1	H6	111.961
Br3	C1	H5	107.165	Br3	C1	H6	107.165
Br4	C2	H7	107.165	Br4	C2	H8	107.165
H5	C1	H6	109.787	H7	C2	H8	109.787

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.311
2	C	-0.311
3	Br	-0.032
4	Br	-0.032
5	H	0.171
6	H	0.171
7	H	0.171
8	H	0.171

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	-47.718	1.307	0.000
y	1.307	-54.545	0.000
z	0.000	0.000	-48.348

Traceless
	x	y	z
x	3.729	1.307	0.000
y	1.307	-6.512	0.000
z	0.000	0.000	2.783

Polar
3z²-r²	5.566
x²-y²	6.827
xy	1.307
xz	0.000
yz	0.000

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

	x	y	z
x	8.071	-1.693	0.000
y	-1.693	13.692	0.000
z	0.000	0.000	7.239

<r²> (average value of r²) Å²

<r²>	421.282
(<r²>)^1/2	20.525

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-31G(2df,p)

	hartrees
Energy at 0K	-5224.934321
Energy at 298.15K
HF Energy	-5224.934321
Nuclear repulsion energy	454.750784

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 B97D3/6-31G(2df,p)

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	3093	3093	0.45	89.60	0.75	0.86
2	A	3031	3031	20.32	211.74	0.02	0.04
3	A	1435	1435	0.11	4.81	0.67	0.80
4	A	1278	1278	18.29	3.70	0.43	0.60
5	A	1161	1161	1.99	11.23	0.75	0.85
6	A	1006	1006	1.10	2.16	0.67	0.81
7	A	897	897	6.67	4.76	0.37	0.54
8	A	548	548	8.02	17.49	0.06	0.11
9	A	227	227	1.11	1.08	0.20	0.33
10	A	81	81	0.19	0.74	0.63	0.78
11	B	3108	3108	3.92	28.17	0.75	0.86
12	B	3023	3023	3.23	52.95	0.75	0.86
13	B	1430	1430	8.16	14.46	0.75	0.86
14	B	1246	1246	56.74	0.86	0.75	0.86
15	B	1100	1100	1.35	3.29	0.75	0.86
16	B	833	833	15.77	0.55	0.75	0.86
17	B	580	580	13.58	6.59	0.75	0.86
18	B	353	353	6.63	2.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12214.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12214.9 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 B97D3/6-31G(2df,p)

A	B	C
0.24795	0.03170	0.02894

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

Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.693	1.198
C2	-0.307	-0.693	1.198
Br3	-0.307	1.771	-0.298
Br4	0.307	-1.771	-0.298
H5	0.012	1.226	2.109
H6	1.398	0.651	1.135
H7	-0.012	-1.226	2.109
H8	-1.398	-0.651	1.135

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5157	1.9440	2.8830	1.0964	1.0935	2.1482	2.1721
C2	1.5157		2.8830	1.9440	2.1482	2.1721	1.0964	1.0935
Br3	1.9440	2.8830		3.5958	2.4890	2.4933	3.8560	3.0190
Br4	2.8830	1.9440	3.5958		3.8560	3.0190	2.4890	2.4933
H5	1.0964	2.1482	2.4890	3.8560		1.7890	2.4525	2.5420
H6	1.0935	2.1721	2.4933	3.0190	1.7890		2.5420	3.0845
H7	2.1482	1.0964	3.8560	2.4890	2.4525	2.5420		1.7890
H8	2.1721	1.0935	3.0190	2.4933	2.5420	3.0845	1.7890

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	112.286	C1	C2	H7	109.611
C1	C2	H8	111.686	C2	C1	Br3	112.286
C2	C1	H5	109.611	C2	C1	H6	111.686
Br3	C1	H5	106.544	Br3	C1	H6	106.982
Br4	C2	H7	106.544	Br4	C2	H8	106.982
H5	C1	H6	109.561	H7	C2	H8	109.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.316
2	C	-0.316
3	Br	-0.015
4	Br	-0.015
5	H	0.161
6	H	0.171
7	H	0.161
8	H	0.171

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	2.508	2.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.116	0.918	0.000
y	0.918	-52.655	0.000
z	0.000	0.000	-44.082

Traceless
	x	y	z
x	0.252	0.918	0.000
y	0.918	-6.556	0.000
z	0.000	0.000	6.303

Polar
3z²-r²	12.607
x²-y²	4.539
xy	0.918
xz	0.000
yz	0.000

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

	x	y	z
x	7.473	-0.671	0.000
y	-0.671	10.703	0.000
z	0.000	0.000	9.162

<r²> (average value of r²) Å²

<r²>	306.013
(<r²>)^1/2	17.493

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

using model chemistry: B97D3/6-31G(2df,p)

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: B97D3/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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