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 HSEh1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-5226.164824
Energy at 298.15K
HF Energy	-5226.164824
Nuclear repulsion energy	418.816111

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 HSEh1PBE/6-311+G(3df,2p)

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	3116	3116	0.00	151.36	0.02	0.05
2	A_g	1484	1484	0.00	5.92	0.72	0.84
3	A_g	1280	1280	0.00	48.24	0.29	0.45
4	A_g	1085	1085	0.00	8.04	0.73	0.84
5	A_g	681	681	0.00	100.80	0.25	0.40
6	A_g	192	192	0.00	4.25	0.21	0.34
7	A_u	3201	3201	0.03	0.00	0.00	0.00
8	A_u	1103	1103	2.49	0.00	0.00	0.00
9	A_u	756	756	3.73	0.00	0.00	0.00
10	A_u	103	103	4.38	0.00	0.00	0.00
11	B_g	3177	3177	0.00	71.03	0.75	0.86
12	B_g	1285	1285	0.00	1.91	0.75	0.86
13	B_g	946	946	0.00	0.89	0.75	0.86
14	B_u	3124	3124	4.05	0.00	0.00	0.00
15	B_u	1479	1479	9.17	0.00	0.00	0.00
16	B_u	1206	1206	45.39	0.00	0.00	0.00
17	B_u	613	613	70.36	0.00	0.00	0.00
18	B_u	179	179	6.71	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12504.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12504.3 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 HSEh1PBE/6-311+G(3df,2p)

A	B	C
0.95459	0.01984	0.01958

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

Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.568	0.000
C2	-0.491	-0.568	0.000
Br3	-0.491	2.256	0.000
Br4	0.491	-2.256	0.000
H5	1.113	0.574	0.890
H6	1.113	0.574	-0.890
H7	-1.113	-0.574	0.890
H8	-1.113	-0.574	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5006	1.9526	2.8231	1.0859	1.0859	2.1606	2.1606
C2	1.5006		2.8231	1.9526	2.1606	2.1606	1.0859	1.0859
Br3	1.9526	2.8231		4.6166	2.4880	2.4880	3.0311	3.0311
Br4	2.8231	1.9526	4.6166		3.0311	3.0311	2.4880	2.4880
H5	1.0859	2.1606	2.4880	3.0311		1.7799	2.5049	3.0729
H6	1.0859	2.1606	2.4880	3.0311	1.7799		3.0729	2.5049
H7	2.1606	1.0859	3.0311	2.4880	2.5049	3.0729		1.7799
H8	2.1606	1.0859	3.0311	2.4880	3.0729	2.5049	1.7799

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	108.971	C1	C2	H7	112.307
C1	C2	H8	112.307	C2	C1	Br3	108.971
C2	C1	H5	112.307	C2	C1	H6	112.307
Br3	C1	H5	106.413	Br3	C1	H6	106.413
Br4	C2	H7	106.413	Br4	C2	H8	106.413
H5	C1	H6	110.079	H7	C2	H8	110.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.270
2	C	-0.270
3	Br	-0.098
4	Br	-0.098
5	H	0.184
6	H	0.184
7	H	0.184
8	H	0.184

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	-48.993	1.400	0.000
y	1.400	-55.895	0.000
z	0.000	0.000	-49.633

Traceless
	x	y	z
x	3.771	1.400	0.000
y	1.400	-6.582	0.000
z	0.000	0.000	2.811

Polar
3z²-r²	5.622
x²-y²	6.902
xy	1.400
xz	0.000
yz	0.000

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

	x	y	z
x	9.046	-1.664	0.000
y	-1.664	14.611	0.000
z	0.000	0.000	8.218

<r²> (average value of r²) Å²

<r²>	421.346
(<r²>)^1/2	20.527

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-5226.161453
Energy at 298.15K
HF Energy	-5226.161453
Nuclear repulsion energy	452.877428

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 HSEh1PBE/6-311+G(3df,2p)

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	3157	3157	0.00	81.58	0.75	0.86
2	A	3097	3097	12.10	243.89	0.02	0.04
3	A	1460	1460	1.36	2.98	0.72	0.84
4	A	1306	1306	16.46	5.18	0.14	0.25
5	A	1195	1195	0.83	5.46	0.74	0.85
6	A	1048	1048	1.22	1.33	0.51	0.68
7	A	910	910	7.15	4.53	0.17	0.30
8	A	573	573	6.78	21.61	0.05	0.09
9	A	229	229	1.29	1.30	0.19	0.32
10	A	78	78	0.22	0.70	0.62	0.76
11	B	3171	3171	0.26	26.42	0.75	0.86
12	B	3089	3089	1.90	38.95	0.75	0.86
13	B	1457	1457	14.70	8.63	0.75	0.86
14	B	1274	1274	58.79	3.57	0.75	0.86
15	B	1124	1124	1.22	1.12	0.75	0.86
16	B	849	849	18.78	1.01	0.75	0.86
17	B	606	606	14.33	7.41	0.75	0.86
18	B	359	359	5.97	1.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12491.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12491.7 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 HSEh1PBE/6-311+G(3df,2p)

A	B	C
0.25621	0.03089	0.02837

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

Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.685	1.176
C2	-0.308	-0.685	1.176
Br3	-0.308	1.797	-0.293
Br4	0.308	-1.797	-0.293
H5	0.026	1.213	2.085
H6	1.392	0.645	1.099
H7	-0.026	-1.213	2.085
H8	-1.392	-0.645	1.099

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5015	1.9423	2.8829	1.0894	1.0866	2.1307	2.1595
C2	1.5015		2.8829	1.9423	2.1307	2.1595	1.0894	1.0866
Br3	1.9423	2.8829		3.6456	2.4710	2.4804	3.8460	3.0120
Br4	2.8829	1.9423	3.6456		3.8460	3.0120	2.4710	2.4804
H5	1.0894	2.1307	2.4710	3.8460		1.7779	2.4267	2.5365
H6	1.0866	2.1595	2.4804	3.0120	1.7779		2.5365	3.0677
H7	2.1307	1.0894	3.8460	2.4710	2.4267	2.5365		1.7779
H8	2.1595	1.0866	3.0120	2.4804	2.5365	3.0677	1.7779

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	113.054	C1	C2	H7	109.618
C1	C2	H8	112.111	C2	C1	Br3	113.054
C2	C1	H5	109.618	C2	C1	H6	112.111
Br3	C1	H5	105.723	Br3	C1	H6	106.501
Br4	C2	H7	105.723	Br4	C2	H8	106.501
H5	C1	H6	109.579	H7	C2	H8	109.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.238
2	C	-0.238
3	Br	-0.099
4	Br	-0.099
5	H	0.163
6	H	0.173
7	H	0.163
8	H	0.173

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	2.601	2.601
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.404	0.984	0.000
y	0.984	-54.014	0.000
z	0.000	0.000	-45.199

Traceless
	x	y	z
x	0.202	0.984	0.000
y	0.984	-6.713	0.000
z	0.000	0.000	6.510

Polar
3z²-r²	13.021
x²-y²	4.610
xy	0.984
xz	0.000
yz	0.000

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

	x	y	z
x	8.506	-0.676	0.000
y	-0.676	11.791	0.000
z	0.000	0.000	10.001

<r²> (average value of r²) Å²

<r²>	311.625
(<r²>)^1/2	17.653

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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: HSEh1PBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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