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	-308.812055
Energy at 298.15K	-308.823374
HF Energy	-308.812055
Nuclear repulsion energy	243.978342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3776	3727	0.00
2	A_g	2964	2925	0.00
3	A_g	2910	2872	0.00
4	A_g	1490	1471	0.00
5	A_g	1465	1446	0.00
6	A_g	1413	1395	0.00
7	A_g	1348	1330	0.00
8	A_g	1237	1221	0.00
9	A_g	1035	1021	0.00
10	A_g	1027	1013	0.00
11	A_g	996	983	0.00
12	A_g	354	350	0.00
13	A_g	331	327	0.00
14	A_u	3022	2982	88.16
15	A_u	2936	2898	78.00
16	A_u	1296	1279	1.78
17	A_u	1190	1175	1.32
18	A_u	927	915	1.05
19	A_u	740	730	0.80
20	A_u	226	223	210.68
21	A_u	78	77	19.53
22	A_u	75	74	0.34
23	B_g	2996	2957	0.00
24	B_g	2938	2899	0.00
25	B_g	1291	1275	0.00
26	B_g	1260	1243	0.00
27	B_g	1148	1133	0.00
28	B_g	798	787	0.00
29	B_g	227	224	0.00
30	B_g	143	141	0.00
31	B_u	3776	3727	41.05
32	B_u	2973	2934	78.02
33	B_u	2909	2871	116.78
34	B_u	1496	1477	5.28
35	B_u	1472	1453	3.33
36	B_u	1418	1399	13.50
37	B_u	1280	1263	55.43
38	B_u	1182	1167	36.41
39	B_u	1022	1008	233.30
40	B_u	957	945	3.57
41	B_u	512	505	40.94
42	B_u	137	136	5.58

Atom	x (Å)	y (Å)	z (Å)
O1	1.493	2.678	0.000
O2	-1.493	-2.678	0.000
C3	1.493	1.244	0.000
C4	-1.493	-1.244	0.000
C5	0.049	0.764	0.000
C6	-0.049	-0.764	0.000
H7	2.407	2.981	0.000
H8	-2.407	-2.981	0.000
H9	-0.458	1.178	0.881
H10	-0.458	1.178	-0.881
H11	0.458	-1.178	0.881
H12	0.458	-1.178	-0.881
H13	-2.015	-0.857	-0.890
H14	-2.015	-0.857	0.890
H15	2.015	0.857	-0.890
H16	2.015	0.857	0.890

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1313	1.4332	4.9293	2.3972	3.7712	0.9635	6.8729	2.6134	2.6134	4.0881	4.0881	5.0587	5.0587	2.0927	2.0927
O2	6.1313		4.9293	1.4332	3.7712	2.3972	6.8729	0.9635	4.0881	4.0881	2.6134	2.6134	2.0927	2.0927	5.0587	5.0587
C3	1.4332	4.9293		3.8872	1.5216	2.5321	1.9630	5.7507	2.1414	2.1414	2.7776	2.7776	4.1850	4.1850	1.1020	1.1020
C4	4.9293	1.4332	3.8872		2.5321	1.5216	5.7507	1.9630	2.7776	2.7776	2.1414	2.1414	1.1020	1.1020	4.1850	4.1850
C5	2.3972	3.7712	1.5216	2.5321		1.5309	3.2370	4.4791	1.0973	1.0973	2.1710	2.1710	2.7713	2.7713	2.1598	2.1598
C6	3.7712	2.3972	2.5321	1.5216	1.5309		4.4791	3.2370	2.1710	2.1710	1.0973	1.0973	2.1598	2.1598	2.7713	2.7713
H7	0.9635	6.8729	1.9630	5.7507	3.2370	4.4791		7.6641	3.4982	3.4982	4.6773	4.6773	5.9230	5.9230	2.3366	2.3366
H8	6.8729	0.9635	5.7507	1.9630	4.4791	3.2370	7.6641		4.6773	4.6773	3.4982	3.4982	2.3366	2.3366	5.9230	5.9230
H9	2.6134	4.0881	2.1414	2.7776	1.0973	2.1710	3.4982	4.6773		1.7613	2.5276	3.0808	3.1145	2.5624	3.0582	2.4937
H10	2.6134	4.0881	2.1414	2.7776	1.0973	2.1710	3.4982	4.6773	1.7613		3.0808	2.5276	2.5624	3.1145	2.4937	3.0582
H11	4.0881	2.6134	2.7776	2.1414	2.1710	1.0973	4.6773	3.4982	2.5276	3.0808		1.7613	3.0582	2.4937	3.1145	2.5624
H12	4.0881	2.6134	2.7776	2.1414	2.1710	1.0973	4.6773	3.4982	3.0808	2.5276	1.7613		2.4937	3.0582	2.5624	3.1145
H13	5.0587	2.0927	4.1850	1.1020	2.7713	2.1598	5.9230	2.3366	3.1145	2.5624	3.0582	2.4937		1.7795	4.3794	4.7272
H14	5.0587	2.0927	4.1850	1.1020	2.7713	2.1598	5.9230	2.3366	2.5624	3.1145	2.4937	3.0582	1.7795		4.7272	4.3794
H15	2.0927	5.0587	1.1020	4.1850	2.1598	2.7713	2.3366	5.9230	3.0582	2.4937	3.1145	2.5624	4.3794	4.7272		1.7795
H16	2.0927	5.0587	1.1020	4.1850	2.1598	2.7713	2.3366	5.9230	2.4937	3.0582	2.5624	3.1145	4.7272	4.3794	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.742	O1	C3	H15	110.523
O1	C3	H16	110.523	O2	C4	C6	108.742
O2	C4	H13	110.523	O2	C4	H14	110.523
C3	O1	H7	108.835	C3	C5	C6	112.549
C3	C5	H9	108.441	C3	C5	H10	108.441
C4	O2	H8	108.835	C4	C6	C5	112.549
C4	C6	H11	108.441	C4	C6	H12	108.441
C5	C3	H15	109.801	C5	C3	H16	109.801
C5	C6	H11	110.260	C5	C6	H12	110.260
C6	C4	H13	109.801	C6	C4	H14	109.801
C6	C5	H9	110.260	C6	C5	H10	110.260
H9	C5	H10	106.691	H11	C6	H12	106.691
H13	C4	H14	107.442	H15	C3	H16	107.442

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	O	-0.586
2	O	-0.586
3	C	0.004
4	C	0.004
5	C	-0.092
6	C	-0.092
7	H	0.204
8	H	0.204
9	H	0.123
10	H	0.123
11	H	0.123
12	H	0.123
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.112

	x	y	z
x	9.824	1.327	0.000
y	1.327	10.671	0.000
z	0.000	0.000	8.092

<r²>	287.469
(<r²>)^1/2	16.955

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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