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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-5227.257806
Energy at 298.15K
HF Energy	-5227.257806
Nuclear repulsion energy	417.482452

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 mPW1PW91/aug-cc-pVDZ

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	3133	3003	0.00	159.42	0.02	0.04
2	A_g	1465	1404	0.00	5.17	0.74	0.85
3	A_g	1275	1221	0.00	46.61	0.31	0.47
4	A_g	1092	1047	0.00	8.07	0.74	0.85
5	A_g	678	650	0.00	99.84	0.25	0.40
6	A_g	193	185	0.00	4.57	0.22	0.36
7	A_u	3226	3092	0.00	0.00	0.00	0.00
8	A_u	1097	1052	2.40	0.00	0.70	0.82
9	A_u	753	722	3.47	0.00	0.00	0.00
10	A_u	103	98	4.52	0.00	0.00	0.00
11	B_g	3204	3071	0.00	70.89	0.75	0.86
12	B_g	1276	1223	0.00	1.83	0.75	0.86
13	B_g	944	905	0.00	0.92	0.75	0.86
14	B_u	3141	3010	4.67	0.00	0.05	0.00
15	B_u	1454	1394	8.48	0.00	0.00	0.00
16	B_u	1193	1143	48.14	0.00	0.00	0.00
17	B_u	610	585	74.78	0.00	0.25	0.40
18	B_u	180	173	6.88	0.00	0.22	0.36

Unscaled Zero Point Vibrational Energy (zpe) 12509.5 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 11987.9 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.94627	0.01973	0.01947

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.569	0.000
C2	-0.493	-0.569	0.000
Br3	-0.493	2.262	0.000
Br4	0.493	-2.262	0.000
H5	1.116	0.575	0.897
H6	1.116	0.575	-0.897
H7	-1.116	-0.575	0.897
H8	-1.116	-0.575	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5056	1.9591	2.8309	1.0921	1.0921	2.1683	2.1683
C2	1.5056		2.8309	1.9591	2.1683	2.1683	1.0921	1.0921
Br3	1.9591	2.8309		4.6301	2.4981	2.4981	3.0396	3.0396
Br4	2.8309	1.9591	4.6301		3.0396	3.0396	2.4981	2.4981
H5	1.0921	2.1683	2.4981	3.0396		1.7933	2.5112	3.0858
H6	1.0921	2.1683	2.4981	3.0396	1.7933		3.0858	2.5112
H7	2.1683	1.0921	3.0396	2.4981	2.5112	3.0858		1.7933
H8	2.1683	1.0921	3.0396	2.4981	3.0858	2.5112	1.7933

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	108.883	C1	C2	H7	112.195
C1	C2	H8	112.195	C2	C1	Br3	108.883
C2	C1	H5	112.195	C2	C1	H6	112.195
Br3	C1	H5	106.422	Br3	C1	H6	106.422
Br4	C2	H7	106.422	Br4	C2	H8	106.422
H5	C1	H6	110.379	H7	C2	H8	110.379

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.005
2	C	-0.005
3	Br	0.201
4	Br	0.201
5	H	-0.098
6	H	-0.098
7	H	-0.098
8	H	-0.098

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	-48.960	1.418	0.000
y	1.418	-56.019	0.000
z	0.000	0.000	-49.595

Traceless
	x	y	z
x	3.847	1.418	0.000
y	1.418	-6.741	0.000
z	0.000	0.000	2.894

Polar
3z²-r²	5.788
x²-y²	7.059
xy	1.418
xz	0.000
yz	0.000

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

	x	y	z
x	9.013	-1.694	0.000
y	-1.694	14.623	0.000
z	0.000	0.000	8.117

<r²> (average value of r²) Å²

<r²>	423.671
(<r²>)^1/2	20.583

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-5227.254276
Energy at 298.15K
HF Energy	-5227.254276
Nuclear repulsion energy	451.857559

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 mPW1PW91/aug-cc-pVDZ

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	3184	3051	0.00	82.77	0.75	0.86
2	A	3114	2984	13.83	256.08	0.02	0.04
3	A	1441	1381	1.24	2.63	0.74	0.85
4	A	1300	1246	18.21	4.81	0.16	0.27
5	A	1193	1144	0.89	5.39	0.74	0.85
6	A	1053	1009	1.18	1.24	0.57	0.72
7	A	908	870	6.85	4.30	0.18	0.31
8	A	571	547	7.76	22.31	0.05	0.09
9	A	229	220	1.25	1.30	0.22	0.36
10	A	78	74	0.24	0.77	0.62	0.76
11	B	3196	3063	0.33	28.58	0.75	0.86
12	B	3107	2977	2.14	37.99	0.75	0.86
13	B	1432	1373	14.11	8.61	0.75	0.86
14	B	1263	1210	60.78	3.73	0.75	0.86
15	B	1117	1070	1.42	1.09	0.75	0.86
16	B	844	808	18.86	1.07	0.75	0.86
17	B	603	578	15.41	7.68	0.75	0.86
18	B	361	345	6.48	1.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12496.5 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 11975.4 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.25378	0.03083	0.02829

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.687	1.181
C2	-0.309	-0.687	1.181
Br3	-0.309	1.798	-0.294
Br4	0.309	-1.798	-0.294
H5	0.020	1.216	2.095
H6	1.399	0.646	1.106
H7	-0.020	-1.216	2.095
H8	-1.399	-0.646	1.106

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5060	1.9481	2.8897	1.0955	1.0928	2.1367	2.1677
C2	1.5060		2.8897	1.9481	2.1367	2.1677	1.0955	1.0928
Br3	1.9481	2.8897		3.6493	2.4812	2.4913	3.8576	3.0201
Br4	2.8897	1.9481	3.6493		3.8576	3.0201	2.4812	2.4913
H5	1.0955	2.1367	2.4812	3.8576		1.7904	2.4331	2.5416
H6	1.0928	2.1677	2.4913	3.0201	1.7904		2.5416	3.0815
H7	2.1367	1.0955	3.8576	2.4812	2.4331	2.5416		1.7904
H8	2.1677	1.0928	3.0201	2.4913	2.5416	3.0815	1.7904

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	112.944	C1	C2	H7	109.419
C1	C2	H8	112.059	C2	C1	Br3	112.944
C2	C1	H5	109.419	C2	C1	H6	112.059
Br3	C1	H5	105.786	Br3	C1	H6	106.610
Br4	C2	H7	105.786	Br4	C2	H8	106.610
H5	C1	H6	109.794	H7	C2	H8	109.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.074
2	C	-0.074
3	Br	0.234
4	Br	0.234
5	H	-0.070
6	H	-0.089
7	H	-0.070
8	H	-0.089

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	2.673	2.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.351	1.000	0.000
y	1.000	-54.126	0.000
z	0.000	0.000	-45.020

Traceless
	x	y	z
x	0.221	1.000	0.000
y	1.000	-6.940	0.000
z	0.000	0.000	6.719

Polar
3z²-r²	13.438
x²-y²	4.774
xy	1.000
xz	0.000
yz	0.000

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

	x	y	z
x	8.410	-0.689	0.000
y	-0.689	11.744	0.000
z	0.000	0.000	10.013

<r²> (average value of r²) Å²

<r²>	312.506
(<r²>)^1/2	17.678

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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