CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-2690.268924
Energy at 298.15K	-2690.279504
HF Energy	-2690.268924
Nuclear repulsion energy	251.463147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3026	22.19
2	A'	3155	3006	16.12
3	A'	3137	2988	12.80
4	A'	3060	2915	33.49
5	A'	1518	1446	11.77
6	A'	1505	1434	9.47
7	A'	1436	1367	10.40
8	A'	1276	1215	50.24
9	A'	1194	1137	24.95
10	A'	1074	1023	10.92
11	A'	911	868	7.63
12	A'	576	549	19.06
13	A'	435	414	2.21
14	A'	313	298	2.19
15	A'	280	266	0.46
16	A"	3171	3020	12.22
17	A"	3138	2989	2.52
18	A"	3056	2911	14.14
19	A"	1495	1424	0.06
20	A"	1491	1420	4.67
21	A"	1423	1355	14.38
22	A"	1360	1295	0.37
23	A"	1158	1103	0.94
24	A"	964	918	0.00
25	A"	950	905	2.00
26	A"	307	292	0.51
27	A"	243	232	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.465	-0.897	0.000
Br2	-0.067	1.003	0.000
H3	1.556	-0.861	0.000
C4	-0.067	-1.546	1.264
C5	-0.067	-1.546	-1.264
H6	-1.160	-1.507	1.286
H7	0.244	-2.597	1.286
H8	0.317	-1.053	2.161
H9	-1.160	-1.507	-1.286
H10	0.244	-2.597	-1.286
H11	0.317	-1.053	-2.161

	C1	Br2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.9726	1.0910	1.5175	1.5175	2.1600	2.1431	2.1715	2.1600	2.1431	2.1715
Br2	1.9726		2.4710	2.8449	2.8449	3.0243	3.8350	3.0073	3.0243	3.8350	3.0073
H3	1.0910	2.4710		2.1679	2.1679	3.0731	2.5273	2.4981	3.0731	2.5273	2.4981
C4	1.5175	2.8449	2.1679		2.5287	1.0939	1.0963	1.0922	2.7745	2.7757	3.4814
C5	1.5175	2.8449	2.1679	2.5287		2.7745	2.7757	3.4814	1.0939	1.0963	1.0922
H6	2.1600	3.0243	3.0731	1.0939	2.7745		1.7771	1.7754	2.5710	3.1257	3.7766
H7	2.1431	3.8350	2.5273	1.0963	2.7757	1.7771		1.7756	3.1257	2.5716	3.7770
H8	2.1715	3.0073	2.4981	1.0922	3.4814	1.7754	1.7756		3.7766	3.7770	4.3214
H9	2.1600	3.0243	3.0731	2.7745	1.0939	2.5710	3.1257	3.7766		1.7771	1.7754
H10	2.1431	3.8350	2.5273	2.7757	1.0963	3.1257	2.5716	3.7770	1.7771		1.7756
H11	2.1715	3.0073	2.4981	3.4814	1.0922	3.7766	3.7770	4.3214	1.7754	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.566	C1	C4	H7	109.088
C1	C4	H8	111.586	C1	C5	H9	110.566
C1	C5	H10	109.088	C1	C5	H11	111.586
Br2	C1	H3	103.766	Br2	C1	C4	108.499
Br2	C1	C5	108.499	H3	C1	C4	111.372
H3	C1	C5	111.372	C4	C1	C5	112.853
H6	C4	H7	108.466	H6	C4	H8	108.604
H7	C4	H8	108.455	H9	C5	H10	108.466
H9	C5	H11	108.604	H10	C5	H11	108.455

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

	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

Number	Element	Mulliken
1	C	-0.189
2	Br	-0.164
3	H	0.189
4	C	-0.433
5	C	-0.433
6	H	0.176
7	H	0.159
8	H	0.178
9	H	0.176
10	H	0.159
11	H	0.178

	x	y	z	Total
	0.501	-2.362	0.000	2.414
CHELPG
AIM
ESP

	x	y	z
x	7.066	-0.302	0.000
y	-0.302	10.000	0.000
z	0.000	0.000	7.745

<r²>	156.044
(<r²>)^1/2	12.492

All results from a given calculation for CH3CHBrCH3 (i-propyl bromide)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHBrCH₃ (i-propyl bromide)