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	-308.135105
Energy at 298.15K	-308.146786
HF Energy	-307.034530
Nuclear repulsion energy	245.686963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3889	3673	0.00
2	A_g	3103	2931	0.00
3	A_g	3048	2879	0.00
4	A_g	1559	1472	0.00
5	A_g	1518	1434	0.00
6	A_g	1482	1400	0.00
7	A_g	1392	1315	0.00
8	A_g	1285	1214	0.00
9	A_g	1116	1055	0.00
10	A_g	1091	1031	0.00
11	A_g	1060	1001	0.00
12	A_g	362	341	0.00
13	A_g	339	320	0.00
14	A_u	3177	3000	45.47
15	A_u	3093	2921	75.47
16	A_u	1342	1267	1.53
17	A_u	1236	1167	3.33
18	A_u	957	904	2.00
19	A_u	764	722	0.60
20	A_u	285	270	222.52
21	A_u	101	95	14.11
22	A_u	82	77	4.37
23	B_g	3156	2981	0.00
24	B_g	3094	2922	0.00
25	B_g	1330	1257	0.00
26	B_g	1305	1232	0.00
27	B_g	1197	1130	0.00
28	B_g	823	778	0.00
29	B_g	282	266	0.00
30	B_g	161	152	0.00
31	B_u	3889	3673	66.53
32	B_u	3112	2939	38.15
33	B_u	3048	2878	82.58
34	B_u	1562	1475	5.22
35	B_u	1528	1443	3.47
36	B_u	1481	1399	14.38
37	B_u	1318	1245	88.92
38	B_u	1222	1154	23.85
39	B_u	1109	1047	186.54
40	B_u	1023	966	1.24
41	B_u	524	495	36.60
42	B_u	136	128	5.82

Atom	x (Å)	y (Å)	z (Å)
O1	1.289	2.746	0.000
O2	-1.289	-2.746	0.000
C3	1.405	1.333	0.000
C4	-1.405	-1.333	0.000
C5	0.000	0.762	0.000
C6	0.000	-0.762	0.000
H7	2.177	3.109	0.000
H8	-2.177	-3.109	0.000
H9	-0.526	1.146	0.879
H10	-0.526	1.146	-0.879
H11	0.526	-1.146	0.879
H12	0.526	-1.146	-0.879
H13	-1.948	-0.977	-0.885
H14	-1.948	-0.977	0.885
H15	1.948	0.977	-0.885
H16	1.948	0.977	0.885

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0669	1.4176	4.8883	2.3658	3.7375	0.9598	6.8039	2.5745	2.5745	4.0619	4.0619	5.0119	5.0119	2.0854	2.0854
O2	6.0669		4.8883	1.4176	3.7375	2.3658	6.8039	0.9598	4.0619	4.0619	2.5745	2.5745	2.0854	2.0854	5.0119	5.0119
C3	1.4176	4.8883		3.8733	1.5163	2.5227	1.9363	5.7063	2.1297	2.1297	2.7729	2.7729	4.1665	4.1665	1.0982	1.0982
C4	4.8883	1.4176	3.8733		2.5227	1.5163	5.7063	1.9363	2.7729	2.7729	2.1297	2.1297	1.0982	1.0982	4.1665	4.1665
C5	2.3658	3.7375	1.5163	2.5227		1.5243	3.2011	4.4412	1.0938	1.0938	2.1653	2.1653	2.7572	2.7572	2.1504	2.1504
C6	3.7375	2.3658	2.5227	1.5163	1.5243		4.4412	3.2011	2.1653	2.1653	1.0938	1.0938	2.1504	2.1504	2.7572	2.7572
H7	0.9598	6.8039	1.9363	5.7063	3.2011	4.4412		7.5908	3.4548	3.4548	4.6473	4.6473	5.8731	5.8731	2.3198	2.3198
H8	6.8039	0.9598	5.7063	1.9363	4.4412	3.2011	7.5908		4.6473	4.6473	3.4548	3.4548	2.3198	2.3198	5.8731	5.8731
H9	2.5745	4.0619	2.1297	2.7729	1.0938	2.1653	3.4548	4.6473		1.7578	2.5212	3.0735	3.1046	2.5546	3.0433	2.4798
H10	2.5745	4.0619	2.1297	2.7729	1.0938	2.1653	3.4548	4.6473	1.7578		3.0735	2.5212	2.5546	3.1046	2.4798	3.0433
H11	4.0619	2.5745	2.7729	2.1297	2.1653	1.0938	4.6473	3.4548	2.5212	3.0735		1.7578	3.0433	2.4798	3.1046	2.5546
H12	4.0619	2.5745	2.7729	2.1297	2.1653	1.0938	4.6473	3.4548	3.0735	2.5212	1.7578		2.4798	3.0433	2.5546	3.1046
H13	5.0119	2.0854	4.1665	1.0982	2.7572	2.1504	5.8731	2.3198	3.1046	2.5546	3.0433	2.4798		1.7707	4.3582	4.7042
H14	5.0119	2.0854	4.1665	1.0982	2.7572	2.1504	5.8731	2.3198	2.5546	3.1046	2.4798	3.0433	1.7707		4.7042	4.3582
H15	2.0854	5.0119	1.0982	4.1665	2.1504	2.7572	2.3198	5.8731	3.0433	2.4798	3.1046	2.5546	4.3582	4.7042		1.7707
H16	2.0854	5.0119	1.0982	4.1665	2.1504	2.7572	2.3198	5.8731	2.4798	3.0433	2.5546	3.1046	4.7042	4.3582	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.434	O1	C3	H15	111.344
O1	C3	H16	111.344	O2	C4	C6	107.434
O2	C4	H13	111.344	O2	C4	H14	111.344
C3	O1	H7	107.500	C3	C5	C6	112.130
C3	C5	H9	108.276	C3	C5	H10	108.276
C4	O2	H8	107.500	C4	C6	C5	112.130
C4	C6	H11	108.276	C4	C6	H12	108.276
C5	C3	H15	109.631	C5	C3	H16	109.631
C5	C6	H11	110.520	C5	C6	H12	110.520
C6	C4	H13	109.631	C6	C4	H14	109.631
C6	C5	H9	110.520	C6	C5	H10	110.520
H9	C5	H10	106.938	H11	C6	H12	106.938
H13	C4	H14	107.453	H15	C3	H16	107.453

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)

using model chemistry: MP2/6-31G(2df,p)

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

All results from a given calculation for C4H10O2 (1,4-Butanediol)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)