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/STO-3G

	hartrees
Energy at 0K	-5169.848086
Energy at 298.15K
HF Energy	-5169.848086
Nuclear repulsion energy	415.634901

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/STO-3G

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	3372	3372	0.00	71.77	0.11	0.20
2	A_g	1658	1658	0.00	25.07	0.75	0.86
3	A_g	1468	1468	0.00	11.48	0.28	0.44
4	A_g	1119	1119	0.00	9.97	0.75	0.86
5	A_g	839	839	0.00	26.41	0.33	0.49
6	A_g	211	211	0.00	3.06	0.41	0.58
7	A_u	3497	3497	0.17	0.00	0.00	0.00
8	A_u	1244	1244	0.30	0.00	0.00	0.00
9	A_u	802	802	3.20	0.00	0.00	0.00
10	A_u	89	89	3.33	0.00	0.28	0.00
11	B_g	3484	3484	0.00	54.99	0.75	0.86
12	B_g	1414	1414	0.00	18.98	0.75	0.86
13	B_g	1037	1037	0.00	8.90	0.75	0.86
14	B_u	3378	3378	1.37	0.00	0.00	0.00
15	B_u	1668	1668	3.37	0.00	0.00	0.00
16	B_u	1359	1359	37.97	0.00	0.00	0.00
17	B_u	783	783	25.54	0.00	0.00	0.00
18	B_u	188	188	4.47	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13805.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13805.1 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 wB97X-D/STO-3G

A	B	C
0.94749	0.01943	0.01918

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.484	0.609	0.000
C2	-0.484	-0.609	0.000
Br3	-0.484	2.281	0.000
Br4	0.484	-2.281	0.000
H5	1.130	0.574	0.892
H6	1.130	0.574	-0.892
H7	-1.130	-0.574	0.892
H8	-1.130	-0.574	-0.892

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5553	1.9312	2.8896	1.1028	1.1028	2.1911	2.1911
C2	1.5553		2.8896	1.9312	2.1911	2.1911	1.1028	1.1028
Br3	1.9312	2.8896		4.6626	2.5129	2.5129	3.0599	3.0599
Br4	2.8896	1.9312	4.6626		3.0599	3.0599	2.5129	2.5129
H5	1.1028	2.1911	2.5129	3.0599		1.7849	2.5356	3.1008
H6	1.1028	2.1911	2.5129	3.0599	1.7849		3.1008	2.5356
H7	2.1911	1.1028	3.0599	2.5129	2.5356	3.1008		1.7849
H8	2.1911	1.1028	3.0599	2.5129	3.1008	2.5356	1.7849

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	111.498	C1	C2	H7	109.863
C1	C2	H8	109.863	C2	C1	Br3	111.498
C2	C1	H5	109.863	C2	C1	H6	109.863
Br3	C1	H5	108.748	Br3	C1	H6	108.748
Br4	C2	H7	108.748	Br4	C2	H8	108.748
H5	C1	H6	108.044	H7	C2	H8	108.044

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.185
2	C	-0.185
3	Br	-0.014
4	Br	-0.014
5	H	0.100
6	H	0.100
7	H	0.100
8	H	0.100

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	-44.697	1.668	0.000
y	1.668	-51.439	0.000
z	0.000	0.000	-44.797

Traceless
	x	y	z
x	3.421	1.668	0.000
y	1.668	-6.692	0.000
z	0.000	0.000	3.271

Polar
3z²-r²	6.543
x²-y²	6.742
xy	1.668
xz	0.000
yz	0.000

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

	x	y	z
x	2.557	-1.708	0.000
y	-1.708	5.648	0.000
z	0.000	0.000	1.710

<r²> (average value of r²) Å²

<r²>	426.666
(<r²>)^1/2	20.656

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-5169.846248
Energy at 298.15K
HF Energy	-5169.846248
Nuclear repulsion energy	450.225520

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/STO-3G

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	3477	3477	0.00	53.72	0.74	0.85
2	A	3367	3367	0.17	81.95	0.05	0.09
3	A	1656	1656	0.15	7.62	0.74	0.85
4	A	1464	1464	13.26	6.61	0.58	0.74
5	A	1324	1324	0.02	17.06	0.75	0.86
6	A	1117	1117	1.34	3.96	0.74	0.85
7	A	1012	1012	4.23	5.74	0.58	0.73
8	A	684	684	3.45	11.72	0.11	0.20
9	A	221	221	0.66	1.04	0.48	0.65
10	A	71	71	0.36	1.07	0.74	0.85
11	B	3484	3484	0.31	19.12	0.75	0.86
12	B	3364	3364	0.36	16.83	0.75	0.86
13	B	1649	1649	3.86	22.01	0.75	0.86
14	B	1445	1445	49.93	1.01	0.75	0.86
15	B	1256	1256	0.50	6.96	0.75	0.86
16	B	938	938	7.65	1.29	0.75	0.86
17	B	731	731	4.24	8.50	0.75	0.86
18	B	384	384	3.63	2.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13821.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13821.4 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/STO-3G

A	B	C
0.25176	0.03057	0.02802

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.720	1.183
C2	-0.296	-0.720	1.183
Br3	-0.296	1.807	-0.297
Br4	0.296	-1.807	-0.297
H5	-0.010	1.214	2.122
H6	1.398	0.671	1.169
H7	0.010	-1.214	2.122
H8	-1.398	-0.671	1.169

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5574	1.9286	2.9284	1.1039	1.1030	2.1692	2.1916
C2	1.5574		2.9284	1.9286	2.1692	2.1916	1.1039	1.1030
Br3	1.9286	2.9284		3.6617	2.5066	2.5112	3.8818	3.0826
Br4	2.9284	1.9286	3.6617		3.8818	3.0826	2.5066	2.5112
H5	1.1039	2.1692	2.5066	3.8818		1.7839	2.4282	2.5273
H6	1.1030	2.1916	2.5112	3.0826	1.7839		2.5273	3.1005
H7	2.1692	1.1039	3.8818	2.5066	2.4282	2.5273		1.7839
H8	2.1916	1.1030	3.0826	2.5112	2.5273	3.1005	1.7839

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	113.872	C1	C2	H7	107.981
C1	C2	H8	109.750	C2	C1	Br3	113.872
C2	C1	H5	107.981	C2	C1	H6	109.750
Br3	C1	H5	108.411	Br3	C1	H6	108.787
Br4	C2	H7	108.411	Br4	C2	H8	108.787
H5	C1	H6	107.866	H7	C2	H8	107.866

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.186
2	C	-0.186
3	Br	-0.010
4	Br	-0.010
5	H	0.097
6	H	0.099
7	H	0.097
8	H	0.099

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	2.183	2.183
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.760	0.899	0.000
y	0.899	-48.689	0.000
z	0.000	0.000	-42.406

Traceless
	x	y	z
x	0.787	0.899	0.000
y	0.899	-5.106	0.000
z	0.000	0.000	4.319

Polar
3z²-r²	8.638
x²-y²	3.929
xy	0.899
xz	0.000
yz	0.000

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

	x	y	z
x	2.018	-0.687	0.000
y	-0.687	3.586	0.000
z	0.000	0.000	3.829

<r²> (average value of r²) Å²

<r²>	312.651
(<r²>)^1/2	17.682

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

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

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/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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