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/6-31G(2df,p)

	hartrees
Energy at 0K	-5221.453170
Energy at 298.15K	-5221.463265
HF Energy	-5221.453170
Nuclear repulsion energy	419.289205

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3034	3003	0.00
2	A_g	1431	1416	0.00
3	A_g	1232	1220	0.00
4	A_g	1048	1037	0.00
5	A_g	660	653	0.00
6	A_g	189	187	0.00
7	A_u	3117	3085	0.60
8	A_u	1065	1054	2.91
9	A_u	738	730	3.74
10	A_u	104	103	3.78
11	B_g	3093	3061	0.00
12	B_g	1243	1230	0.00
13	B_g	918	909	0.00
14	B_u	3043	3012	6.12
15	B_u	1430	1415	4.86
16	B_u	1162	1150	41.74
17	B_u	600	594	64.51
18	B_u	177	175	6.64

Unscaled Zero Point Vibrational Energy (zpe) 12141.1 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 12016.0 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 PBEPBE/6-31G(2df,p)

A	B	C
0.93813	0.01994	0.01967

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.574	0.000
C2	-0.493	-0.574	0.000
Br3	-0.493	2.249	0.000
Br4	0.493	-2.249	0.000
H5	1.128	0.567	0.896
H6	1.128	0.567	-0.896
H7	-1.128	-0.567	0.896
H8	-1.128	-0.567	-0.896

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5144	1.9437	2.8235	1.0979	1.0979	2.1757	2.1757
C2	1.5144		2.8235	1.9437	2.1757	2.1757	1.0979	1.0979
Br3	1.9437	2.8235		4.6051	2.5017	2.5017	3.0228	3.0228
Br4	2.8235	1.9437	4.6051		3.0228	3.0228	2.5017	2.5017
H5	1.0979	2.1757	2.5017	3.0228		1.7923	2.5244	3.0960
H6	1.0979	2.1757	2.5017	3.0228	1.7923		3.0960	2.5244
H7	2.1757	1.0979	3.0228	2.5017	2.5244	3.0960		1.7923
H8	2.1757	1.0979	3.0228	2.5017	3.0960	2.5244	1.7923

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	108.837	C1	C2	H7	111.802
C1	C2	H8	111.802	C2	C1	Br3	108.837
C2	C1	H5	111.802	C2	C1	H6	111.802
Br3	C1	H5	107.389	Br3	C1	H6	107.389
Br4	C2	H7	107.389	Br4	C2	H8	107.389
H5	C1	H6	109.426	H7	C2	H8	109.426

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.333
2	C	-0.333
3	Br	-0.021
4	Br	-0.021
5	H	0.177
6	H	0.177
7	H	0.177
8	H	0.177

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	-48.007	1.188	0.000
y	1.188	-54.472	0.000
z	0.000	0.000	-48.674

Traceless
	x	y	z
x	3.566	1.188	0.000
y	1.188	-6.131	0.000
z	0.000	0.000	2.565

Polar
3z²-r²	5.130
x²-y²	6.465
xy	1.188
xz	0.000
yz	0.000

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

	x	y	z
x	8.067	-1.647	0.000
y	-1.647	13.594	0.000
z	0.000	0.000	7.245

<r²> (average value of r²) Å²

<r²>	419.049
(<r²>)^1/2	20.471

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-5221.450699
Energy at 298.15K
HF Energy	-5221.450699
Nuclear repulsion energy	456.859949

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/6-31G(2df,p)

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	3076	3044	0.15	88.63	0.75	0.86
2	A	3016	2985	13.80	209.98	0.02	0.03
3	A	1409	1395	0.43	4.85	0.66	0.79
4	A	1259	1246	16.29	4.00	0.45	0.62
5	A	1147	1135	1.84	11.62	0.75	0.86
6	A	1008	997	1.15	2.43	0.61	0.76
7	A	889	880	6.11	4.70	0.38	0.55
8	A	567	561	6.34	16.26	0.06	0.11
9	A	222	220	1.02	0.92	0.22	0.36
10	A	80	79	0.17	0.68	0.64	0.78
11	B	3091	3059	1.55	29.48	0.75	0.86
12	B	3008	2977	2.07	50.69	0.75	0.86
13	B	1404	1390	10.29	14.67	0.75	0.86
14	B	1225	1212	48.18	0.60	0.75	0.86
15	B	1084	1073	1.34	3.44	0.75	0.86
16	B	821	813	16.51	0.59	0.75	0.86
17	B	597	590	10.56	5.76	0.75	0.86
18	B	351	347	5.71	1.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12126.2 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 12001.3 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/6-31G(2df,p)

A	B	C
0.24709	0.03218	0.02932

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.303	0.694	1.201
C2	-0.303	-0.694	1.201
Br3	-0.303	1.758	-0.299
Br4	0.303	-1.758	-0.299
H5	-0.001	1.231	2.113
H6	1.399	0.657	1.148
H7	0.001	-1.231	2.113
H8	-1.399	-0.657	1.148

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5150	1.9359	2.8746	1.1010	1.0983	2.1522	2.1739
C2	1.5150		2.8746	1.9359	2.1522	2.1739	1.1010	1.0983
Br3	1.9359	2.8746		3.5676	2.4871	2.4904	3.8530	3.0211
Br4	2.8746	1.9359	3.5676		3.8530	3.0211	2.4871	2.4904
H5	1.1010	2.1522	2.4871	3.8530		1.7947	2.4630	2.5403
H6	1.0983	2.1739	2.4904	3.0211	1.7947		2.5403	3.0915
H7	2.1522	1.1010	3.8530	2.4871	2.4630	2.5403		1.7947
H8	2.1739	1.0983	3.0211	2.4904	2.5403	3.0915	1.7947

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	112.244	C1	C2	H7	109.695
C1	C2	H8	111.580	C2	C1	Br3	112.244
C2	C1	H5	109.695	C2	C1	H6	111.580
Br3	C1	H5	106.710	Br3	C1	H6	107.073
Br4	C2	H7	106.710	Br4	C2	H8	107.073
H5	C1	H6	109.374	H7	C2	H8	109.374

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.338
2	C	-0.338
3	Br	-0.005
4	Br	-0.005
5	H	0.167
6	H	0.176
7	H	0.167
8	H	0.176

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	2.461	2.461
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.435	0.858	0.000
y	0.858	-52.722	0.000
z	0.000	0.000	-44.349

Traceless
	x	y	z
x	0.100	0.858	0.000
y	0.858	-6.330	0.000
z	0.000	0.000	6.229

Polar
3z²-r²	12.459
x²-y²	4.287
xy	0.858
xz	0.000
yz	0.000

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

	x	y	z
x	7.471	-0.650	0.000
y	-0.650	10.702	0.000
z	0.000	0.000	9.169

<r²> (average value of r²) Å²

<r²>	302.852
(<r²>)^1/2	17.403

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

using model chemistry: PBEPBE/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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