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 PBEPBE/6-311G**

	hartrees
Energy at 0K	-5226.005552
Energy at 298.15K	-5226.015609
HF Energy	-5226.005552
Nuclear repulsion energy	413.779717

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3041	3013	0.00
2	A_g	1438	1425	0.00
3	A_g	1238	1227	0.00
4	A_g	1049	1040	0.00
5	A_g	634	628	0.00
6	A_g	182	180	0.00
7	A_u	3125	3097	1.01
8	A_u	1068	1059	4.88
9	A_u	743	736	6.32
10	A_u	104	103	3.95
11	B_g	3102	3073	0.00
12	B_g	1246	1235	0.00
13	B_g	915	906	0.00
14	B_u	3050	3022	6.44
15	B_u	1432	1419	7.54
16	B_u	1171	1160	50.88
17	B_u	567	562	77.75
18	B_u	172	171	8.14

Unscaled Zero Point Vibrational Energy (zpe) 12138.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12027.8 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 PBEPBE/6-311G**

A	B	C
0.93811	0.01936	0.01911

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.496	0.569	0.000
C2	-0.496	-0.569	0.000
Br3	-0.496	2.284	0.000
Br4	0.496	-2.284	0.000
H5	1.122	0.578	0.899
H6	1.122	0.578	-0.899
H7	-1.122	-0.578	0.899
H8	-1.122	-0.578	-0.899

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5098	1.9811	2.8530	1.0954	1.0954	2.1776	2.1776
C2	1.5098		2.8530	1.9811	2.1776	2.1776	1.0954	1.0954
Br3	1.9811	2.8530		4.6742	2.5170	2.5170	3.0644	3.0644
Br4	2.8530	1.9811	4.6742		3.0644	3.0644	2.5170	2.5170
H5	1.0954	2.1776	2.5170	3.0644		1.7978	2.5243	3.0990
H6	1.0954	2.1776	2.5170	3.0644	1.7978		3.0990	2.5243
H7	2.1776	1.0954	3.0644	2.5170	2.5243	3.0990		1.7978
H8	2.1776	1.0954	3.0644	2.5170	3.0990	2.5243	1.7978

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	108.873	C1	C2	H7	112.437
C1	C2	H8	112.437	C2	C1	Br3	108.873
C2	C1	H5	112.437	C2	C1	H6	112.437
Br3	C1	H5	106.202	Br3	C1	H6	106.202
Br4	C2	H7	106.202	Br4	C2	H8	106.202
H5	C1	H6	110.293	H7	C2	H8	110.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.343
2	C	-0.343
3	Br	-0.053
4	Br	-0.053
5	H	0.198
6	H	0.198
7	H	0.198
8	H	0.198

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	-49.035	1.183	0.000
y	1.183	-55.553	0.000
z	0.000	0.000	-49.736

Traceless
	x	y	z
x	3.610	1.183	0.000
y	1.183	-6.167	0.000
z	0.000	0.000	2.558

Polar
3z²-r²	5.116
x²-y²	6.518
xy	1.183
xz	0.000
yz	0.000

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

	x	y	z
x	6.903	-2.145	0.000
y	-2.145	13.680	0.000
z	0.000	0.000	5.611

<r²> (average value of r²) Å²

<r²>	430.918
(<r²>)^1/2	20.759

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-5226.001913
Energy at 298.15K
HF Energy	-5226.001913
Nuclear repulsion energy	446.904526

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 PBEPBE/6-311G**

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	3079	3051	0.02	108.52	0.75	0.86
2	A	3018	2991	14.05	272.13	0.01	0.03
3	A	1412	1399	1.69	3.75	0.70	0.82
4	A	1266	1254	21.90	5.51	0.63	0.77
5	A	1152	1142	2.86	17.19	0.75	0.86
6	A	1012	1003	1.01	3.58	0.44	0.61
7	A	879	871	9.00	9.97	0.44	0.61
8	A	539	534	7.67	15.30	0.07	0.14
9	A	223	221	1.17	1.94	0.45	0.62
10	A	76	76	0.18	1.46	0.73	0.84
11	B	3093	3065	1.76	32.26	0.75	0.86
12	B	3011	2983	2.15	65.03	0.75	0.86
13	B	1405	1393	13.41	14.83	0.75	0.86
14	B	1233	1221	66.65	2.09	0.75	0.86
15	B	1087	1077	3.07	5.84	0.75	0.86
16	B	817	810	24.17	1.49	0.75	0.86
17	B	570	565	16.83	9.24	0.75	0.86
18	B	345	342	6.99	2.73	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12108.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 11998.7 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 PBEPBE/6-311G**

A	B	C
0.25127	0.02999	0.02755

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.689	1.188
C2	-0.309	-0.689	1.188
Br3	-0.309	1.825	-0.296
Br4	0.309	-1.825	-0.296
H5	0.018	1.221	2.106
H6	1.402	0.653	1.113
H7	-0.018	-1.221	2.106
H8	-1.402	-0.653	1.113

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5110	1.9682	2.9193	1.0993	1.0961	2.1441	2.1765
C2	1.5110		2.9193	1.9682	2.1441	2.1765	1.0993	1.0961
Br3	1.9682	2.9193		3.7014	2.4976	2.5072	3.8891	3.0528
Br4	2.9193	1.9682	3.7014		3.8891	3.0528	2.4976	2.5072
H5	1.0993	2.1441	2.4976	3.8891		1.7949	2.4419	2.5524
H6	1.0961	2.1765	2.5072	3.0528	1.7949		2.5524	3.0937
H7	2.1441	1.0993	3.8891	2.4976	2.4419	2.5524		1.7949
H8	2.1765	1.0961	3.0528	2.5072	2.5524	3.0937	1.7949

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	113.435	C1	C2	H7	109.440
C1	C2	H8	112.215	C2	C1	Br3	113.435
C2	C1	H5	109.440	C2	C1	H6	112.215
Br3	C1	H5	105.492	Br3	C1	H6	106.301
Br4	C2	H7	105.492	Br4	C2	H8	106.301
H5	C1	H6	109.686	H7	C2	H8	109.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.340
2	C	-0.340
3	Br	-0.042
4	Br	-0.042
5	H	0.185
6	H	0.196
7	H	0.185
8	H	0.196

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	2.603	2.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.458	0.815	0.000
y	0.815	-53.773	0.000
z	0.000	0.000	-45.192

Traceless
	x	y	z
x	0.024	0.815	0.000
y	0.815	-6.449	0.000
z	0.000	0.000	6.424

Polar
3z²-r²	12.849
x²-y²	4.315
xy	0.815
xz	0.000
yz	0.000

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

	x	y	z
x	6.105	-0.808	0.000
y	-0.808	9.815	0.000
z	0.000	0.000	8.427

<r²> (average value of r²) Å²

<r²>	319.681
(<r²>)^1/2	17.880

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

using model chemistry: PBEPBE/6-311G**

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: PBEPBE/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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