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 B3LYP/SDD

	hartrees
Energy at 0K	-105.366127
Energy at 298.15K	-105.376183
HF Energy	-105.366127
Nuclear repulsion energy	84.458119

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3145	3023	0.00
2	A_g	1505	1447	0.00
3	A_g	1301	1250	0.00
4	A_g	1079	1037	0.00
5	A_g	627	602	0.00
6	A_g	177	170	0.00
7	A_u	3248	3122	5.81
8	A_u	1109	1066	4.01
9	A_u	782	752	11.68
10	A_u	101	97	5.17
11	B_g	3224	3099	0.00
12	B_g	1292	1242	0.00
13	B_g	951	915	0.00
14	B_u	3151	3029	12.04
15	B_u	1498	1440	12.78
16	B_u	1245	1197	58.36
17	B_u	546	525	94.41
18	B_u	173	167	9.17

Unscaled Zero Point Vibrational Energy (zpe) 12575.6 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 12089.0 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 B3LYP/SDD

A	B	C
0.92170	0.01854	0.01830

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.507	0.564	0.000
C2	-0.507	-0.564	0.000
Br3	-0.507	2.335	0.000
Br4	0.507	-2.335	0.000
H5	1.123	0.586	0.899
H6	1.123	0.586	-0.899
H7	-1.123	-0.586	0.899
H8	-1.123	-0.586	-0.899

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5176	2.0401	2.8990	1.0900	1.0900	2.1885	2.1885
C2	1.5176		2.8990	2.0401	2.1885	2.1885	1.0900	1.0900
Br3	2.0401	2.8990		4.7780	2.5537	2.5537	3.1176	3.1176
Br4	2.8990	2.0401	4.7780		3.1176	3.1176	2.5537	2.5537
H5	1.0900	2.1885	2.5537	3.1176		1.7984	2.5334	3.1068
H6	1.0900	2.1885	2.5537	3.1176	1.7984		3.1068	2.5334
H7	2.1885	1.0900	3.1176	2.5537	2.5334	3.1068		1.7984
H8	2.1885	1.0900	3.1176	2.5537	3.1068	2.5334	1.7984

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	108.248	C1	C2	H7	113.111
C1	C2	H8	113.111	C2	C1	Br3	108.248
C2	C1	H5	113.111	C2	C1	H6	113.111
Br3	C1	H5	105.267	Br3	C1	H6	105.267
Br4	C2	H7	105.267	Br4	C2	H8	105.267
H5	C1	H6	111.167	H7	C2	H8	111.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.546
2	C	-0.546
3	Br	-0.021
4	Br	-0.021
5	H	0.284
6	H	0.284
7	H	0.284
8	H	0.284

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	-42.295	1.573	0.000
y	1.573	-51.467	0.000
z	0.000	0.000	-43.196

Traceless
	x	y	z
x	5.037	1.573	0.000
y	1.573	-8.722	0.000
z	0.000	0.000	3.685

Polar
3z²-r²	7.370
x²-y²	9.172
xy	1.573
xz	0.000
yz	0.000

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

	x	y	z
x	5.518	-3.410	0.000
y	-3.410	13.562	0.000
z	0.000	0.000	3.573

<r²> (average value of r²) Å²

<r²>	124.979
(<r²>)^1/2	11.179

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-105.361590
Energy at 298.15K
HF Energy	-105.361590
Nuclear repulsion energy	85.354132

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 B3LYP/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	3196	3072	0.29	102.46	0.75	0.86
2	A	3116	2996	24.38	300.43	0.01	0.02
3	A	1480	1423	1.76	7.61	0.73	0.85
4	A	1320	1269	21.61	9.73	0.40	0.57
5	A	1193	1147	1.35	22.90	0.73	0.85
6	A	1057	1016	1.79	4.50	0.61	0.76
7	A	917	882	12.18	19.07	0.35	0.52
8	A	519	499	10.70	25.38	0.10	0.19
9	A	224	215	1.77	3.52	0.47	0.64
10	A	74	71	0.26	3.78	0.74	0.85
11	B	3209	3085	5.79	31.32	0.75	0.86
12	B	3106	2985	3.52	62.20	0.75	0.86
13	B	1477	1420	16.22	20.08	0.75	0.86
14	B	1302	1252	70.11	4.45	0.75	0.86
15	B	1127	1083	3.71	6.36	0.75	0.86
16	B	865	831	35.31	1.39	0.75	0.86
17	B	554	532	24.04	21.93	0.75	0.86
18	B	343	329	9.51	6.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12538.1 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 12052.9 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 B3LYP/SDD

A	B	C
0.24330	0.02873	0.02643

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.687	1.211
C2	-0.325	-0.687	1.211
Br3	-0.325	1.864	-0.300
Br4	0.325	-1.864	-0.300
H5	0.052	1.232	2.120
H6	1.409	0.642	1.104
H7	-0.052	-1.232	2.120
H8	-1.409	-0.642	1.104

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5197	2.0221	2.9646	1.0945	1.0908	2.1569	2.1875
C2	1.5197		2.9646	2.0221	2.1569	2.1875	1.0945	1.0908
Br3	2.0221	2.9646		3.7840	2.5290	2.5436	3.9390	3.0703
Br4	2.9646	2.0221	3.7840		3.9390	3.0703	2.5290	2.5436
H5	1.0945	2.1569	2.5290	3.9390		1.7951	2.4670	2.5851
H6	1.0908	2.1875	2.5436	3.0703	1.7951		2.5851	3.0976
H7	2.1569	1.0945	3.9390	2.5290	2.4670	2.5851		1.7951
H8	2.1875	1.0908	3.0703	2.5436	2.5851	3.0976	1.7951

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	112.886	C1	C2	H7	110.128
C1	C2	H8	112.822	C2	C1	Br3	112.886
C2	C1	H5	110.128	C2	C1	H6	112.822
Br3	C1	H5	104.503	Br3	C1	H6	105.663
Br4	C2	H7	104.503	Br4	C2	H8	105.663
H5	C1	H6	110.454	H7	C2	H8	110.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.549
2	C	-0.549
3	Br	-0.003
4	Br	-0.003
5	H	0.268
6	H	0.285
7	H	0.268
8	H	0.285

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	3.140	3.140
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.802	1.056	0.000
y	1.056	-48.609	0.000
z	0.000	0.000	-38.079

Traceless
	x	y	z
x	0.541	1.056	0.000
y	1.056	-8.168	0.000
z	0.000	0.000	7.627

Polar
3z²-r²	15.253
x²-y²	5.806
xy	1.056
xz	0.000
yz	0.000

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

	x	y	z
x	4.604	-1.359	0.000
y	-1.359	8.469	0.000
z	0.000	0.000	7.777

<r²> (average value of r²) Å²

<r²>	122.121
(<r²>)^1/2	11.051

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

using model chemistry: B3LYP/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: B3LYP/SDD

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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