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/SDD

	hartrees
Energy at 0K	-105.351039
Energy at 298.15K
HF Energy	-105.351039
Nuclear repulsion energy	85.100356

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/SDD

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	3164	3164	0.00	216.95	0.05	0.09
2	A_g	1522	1522	0.00	18.38	0.69	0.82
3	A_g	1344	1344	0.00	64.50	0.40	0.58
4	A_g	1097	1097	0.00	35.24	0.66	0.80
5	A_g	692	692	0.00	123.96	0.29	0.45
6	A_g	191	191	0.00	6.29	0.44	0.61
7	A_u	3266	3266	5.89	0.00	0.00	0.00
8	A_u	1144	1144	3.68	0.00	0.00	0.00
9	A_u	794	794	10.99	0.00	0.00	0.00
10	A_u	124	124	5.48	0.00	0.00	0.00
11	B_g	3245	3245	0.00	94.37	0.75	0.86
12	B_g	1314	1314	0.00	11.18	0.75	0.86
13	B_g	982	982	0.00	12.38	0.75	0.86
14	B_u	3169	3169	14.52	0.00	0.00	0.00
15	B_u	1512	1512	14.76	0.00	0.00	0.00
16	B_u	1281	1281	57.29	0.00	0.00	0.00
17	B_u	613	613	76.27	0.00	0.00	0.00
18	B_u	191	191	8.21	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12822.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12822.1 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/SDD

A	B	C
0.92974	0.01896	0.01871

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.502	0.570	0.000
C2	-0.502	-0.570	0.000
Br3	-0.502	2.308	0.000
Br4	0.502	-2.308	0.000
H5	1.121	0.581	0.896
H6	1.121	0.581	-0.896
H7	-1.121	-0.581	0.896
H8	-1.121	-0.581	-0.896

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5192	2.0076	2.8780	1.0887	1.0887	2.1820	2.1820
C2	1.5192		2.8780	2.0076	2.1820	2.1820	1.0887	1.0887
Br3	2.0076	2.8780		4.7242	2.5336	2.5336	3.0874	3.0874
Br4	2.8780	2.0076	4.7242		3.0874	3.0874	2.5336	2.5336
H5	1.0887	2.1820	2.5336	3.0874		1.7918	2.5247	3.0959
H6	1.0887	2.1820	2.5336	3.0874	1.7918		3.0959	2.5247
H7	2.1820	1.0887	3.0874	2.5336	2.5247	3.0959		1.7918
H8	2.1820	1.0887	3.0874	2.5336	3.0959	2.5247	1.7918

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	108.587	C1	C2	H7	112.535
C1	C2	H8	112.535	C2	C1	Br3	108.587
C2	C1	H5	112.535	C2	C1	H6	112.535
Br3	C1	H5	105.985	Br3	C1	H6	105.985
Br4	C2	H7	105.985	Br4	C2	H8	105.985
H5	C1	H6	110.758	H7	C2	H8	110.758

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.589
2	C	-0.589
3	Br	0.007
4	Br	0.007
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	-42.008	1.586	0.000
y	1.586	-51.258	0.000
z	0.000	0.000	-42.878

Traceless
	x	y	z
x	5.060	1.586	0.000
y	1.586	-8.815	0.000
z	0.000	0.000	3.755

Polar
3z²-r²	7.511
x²-y²	9.250
xy	1.586
xz	0.000
yz	0.000

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

	x	y	z
x	5.409	-3.257	0.000
y	-3.257	12.328	0.000
z	0.000	0.000	3.534

<r²> (average value of r²) Å²

<r²>	122.965
(<r²>)^1/2	11.089

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-105.347648
Energy at 298.15K
HF Energy	-105.347648
Nuclear repulsion energy	85.965181

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/SDD

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	3224	3224	0.67	103.38	0.75	0.86
2	A	3145	3145	27.40	290.67	0.01	0.02
3	A	1499	1499	2.32	7.79	0.71	0.83
4	A	1352	1352	21.32	9.06	0.45	0.62
5	A	1229	1229	1.14	21.23	0.75	0.85
6	A	1077	1077	1.30	4.07	0.69	0.81
7	A	945	945	11.43	16.08	0.35	0.52
8	A	551	551	9.95	24.53	0.11	0.19
9	A	231	231	1.63	3.16	0.51	0.68
10	A	79	79	0.32	3.60	0.74	0.85
11	B	3235	3235	5.64	33.24	0.75	0.86
12	B	3136	3136	4.78	48.52	0.75	0.86
13	B	1496	1496	18.69	20.11	0.75	0.86
14	B	1337	1337	60.27	2.84	0.75	0.86
15	B	1159	1159	3.64	6.47	0.75	0.86
16	B	887	887	32.20	1.48	0.75	0.86
17	B	589	589	20.85	21.30	0.75	0.86
18	B	360	360	8.31	5.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12764.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12764.6 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/SDD

A	B	C
0.24677	0.02941	0.02704

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.689	1.201
C2	-0.320	-0.689	1.201
Br3	-0.320	1.842	-0.298
Br4	0.320	-1.842	-0.298
H5	0.045	1.224	2.112
H6	1.404	0.642	1.105
H7	-0.045	-1.224	2.112
H8	-1.404	-0.642	1.105

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5191	1.9961	2.9408	1.0919	1.0894	2.1498	2.1802
C2	1.5191		2.9408	1.9961	2.1498	2.1802	1.0919	1.0894
Br3	1.9961	2.9408		3.7386	2.5141	2.5261	3.9088	3.0512
Br4	2.9408	1.9961	3.7386		3.9088	3.0512	2.5141	2.5261
H5	1.0919	2.1498	2.5141	3.9088		1.7889	2.4494	2.5681
H6	1.0894	2.1802	2.5261	3.0512	1.7889		2.5681	3.0880
H7	2.1498	1.0919	3.9088	2.5141	2.4494	2.5681		1.7889
H8	2.1802	1.0894	3.0512	2.5261	2.5681	3.0880	1.7889

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	112.860	C1	C2	H7	109.766
C1	C2	H8	112.356	C2	C1	Br3	112.860
C2	C1	H5	109.766	C2	C1	H6	112.356
Br3	C1	H5	105.217	Br3	C1	H6	106.157
Br4	C2	H7	105.217	Br4	C2	H8	106.157
H5	C1	H6	110.200	H7	C2	H8	110.200

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.592
2	C	-0.592
3	Br	0.023
4	Br	0.023
5	H	0.277
6	H	0.292
7	H	0.277
8	H	0.292

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	3.179	3.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.523	1.077	0.000
y	1.077	-48.300	0.000
z	0.000	0.000	-37.852

Traceless
	x	y	z
x	0.553	1.077	0.000
y	1.077	-8.113	0.000
z	0.000	0.000	7.560

Polar
3z²-r²	15.120
x²-y²	5.777
xy	1.077
xz	0.000
yz	0.000

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

	x	y	z
x	4.490	-1.307	0.000
y	-1.307	7.942	0.000
z	0.000	0.000	7.586

<r²> (average value of r²) Å²

<r²>	120.302
(<r²>)^1/2	10.968

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

using model chemistry: wB97X-D/SDD

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/SDD

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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