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	-60.468946
Energy at 298.15K	-60.480405
Nuclear repulsion energy	138.972754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3691	3575	0.00
2	A_g	3044	2948	0.00
3	A_g	3000	2905	0.00
4	A_g	1526	1478	0.00
5	A_g	1508	1460	0.00
6	A_g	1445	1399	0.00
7	A_g	1384	1340	0.00
8	A_g	1242	1203	0.00
9	A_g	1076	1042	0.00
10	A_g	1036	1003	0.00
11	A_g	991	960	0.00
12	A_g	354	343	0.00
13	A_g	322	312	0.00
14	A_u	3122	3024	186.41
15	A_u	3049	2952	103.47
16	A_u	1319	1277	4.21
17	A_u	1192	1154	2.28
18	A_u	948	918	0.75
19	A_u	772	748	5.81
20	A_u	287	277	341.43
21	A_u	91	88	24.16
22	A_u	71	69	7.21
23	B_g	3092	2994	0.00
24	B_g	3048	2952	0.00
25	B_g	1316	1274	0.00
26	B_g	1266	1226	0.00
27	B_g	1153	1116	0.00
28	B_g	824	798	0.00
29	B_g	280	271	0.00
30	B_g	136	132	0.00
31	B_u	3691	3574	6.77
32	B_u	3050	2954	107.66
33	B_u	3000	2905	142.70
34	B_u	1532	1483	9.40
35	B_u	1512	1464	5.12
36	B_u	1443	1398	16.70
37	B_u	1311	1269	31.66
38	B_u	1200	1162	61.45
39	B_u	1033	1000	169.30
40	B_u	965	934	33.35
41	B_u	502	486	52.61
42	B_u	133	129	9.91

Atom	x (Å)	y (Å)	z (Å)
O1	1.300	2.825	0.000
O2	-1.300	-2.825	0.000
C3	1.430	1.353	0.000
C4	-1.430	-1.353	0.000
C5	0.000	0.778	0.000
C6	0.000	-0.778	0.000
H7	2.188	3.249	0.000
H8	-2.188	-3.249	0.000
H9	-0.531	1.165	0.889
H10	-0.531	1.165	-0.889
H11	0.531	-1.165	0.889
H12	0.531	-1.165	-0.889
H13	-1.982	-1.016	-0.900
H14	-1.982	-1.016	0.900
H15	1.982	1.016	-0.900
H16	1.982	1.016	0.900

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.2184	1.4768	4.9904	2.4242	3.8299	0.9845	7.0038	2.6260	2.6260	4.1589	4.1589	5.1313	5.1313	2.1323	2.1323
O2	6.2184		4.9904	1.4768	3.8299	2.4242	7.0038	0.9845	4.1589	4.1589	2.6260	2.6260	2.1323	2.1323	5.1313	5.1313
C3	1.4768	4.9904		3.9373	1.5411	2.5666	2.0419	5.8542	2.1609	2.1609	2.8178	2.8178	4.2503	4.2503	1.1088	1.1088
C4	4.9904	1.4768	3.9373		2.5666	1.5411	5.8542	2.0419	2.8178	2.8178	2.1609	2.1609	1.1088	1.1088	4.2503	4.2503
C5	2.4242	3.8299	1.5411	2.5666		1.5563	3.3005	4.5833	1.1054	1.1054	2.2017	2.2017	2.8210	2.8210	2.1899	2.1899
C6	3.8299	2.4242	2.5666	1.5411	1.5563		4.5833	3.3005	2.2017	2.2017	1.1054	1.1054	2.1899	2.1899	2.8210	2.8210
H7	0.9845	7.0038	2.0419	5.8542	3.3005	4.5833		7.8344	3.5393	3.5393	4.7980	4.7980	6.0325	6.0325	2.4167	2.4167
H8	7.0038	0.9845	5.8542	2.0419	4.5833	3.3005	7.8344		4.7980	4.7980	3.5393	3.5393	2.4167	2.4167	6.0325	6.0325
H9	2.6260	4.1589	2.1609	2.8178	1.1054	2.2017	3.5393	4.7980		1.7784	2.5600	3.1171	3.1725	2.6196	3.0885	2.5172
H10	2.6260	4.1589	2.1609	2.8178	1.1054	2.2017	3.5393	4.7980	1.7784		3.1171	2.5600	2.6196	3.1725	2.5172	3.0885
H11	4.1589	2.6260	2.8178	2.1609	2.2017	1.1054	4.7980	3.5393	2.5600	3.1171		1.7784	3.0885	2.5172	3.1725	2.6196
H12	4.1589	2.6260	2.8178	2.1609	2.2017	1.1054	4.7980	3.5393	3.1171	2.5600	1.7784		2.5172	3.0885	2.6196	3.1725
H13	5.1313	2.1323	4.2503	1.1088	2.8210	2.1899	6.0325	2.4167	3.1725	2.6196	3.0885	2.5172		1.8006	4.4546	4.8048
H14	5.1313	2.1323	4.2503	1.1088	2.8210	2.1899	6.0325	2.4167	2.6196	3.1725	2.5172	3.0885	1.8006		4.8048	4.4546
H15	2.1323	5.1313	1.1088	4.2503	2.1899	2.8210	2.4167	6.0325	3.0885	2.5172	3.1725	2.6196	4.4546	4.8048		1.8006
H16	2.1323	5.1313	1.1088	4.2503	2.1899	2.8210	2.4167	6.0325	2.5172	3.0885	2.6196	3.1725	4.8048	4.4546	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	106.868	O1	C3	H15	110.298
O1	C3	H16	110.298	O2	C4	C6	106.868
O2	C4	H13	110.298	O2	C4	H14	110.298
C3	O1	H7	110.510	C3	C5	C6	111.918
C3	C5	H9	108.355	C3	C5	H10	108.355
C4	O2	H8	110.510	C4	C6	C5	111.918
C4	C6	H11	108.355	C4	C6	H12	108.355
C5	C3	H15	110.401	C5	C3	H16	110.401
C5	C6	H11	110.472	C5	C6	H12	110.472
C6	C4	H13	110.401	C6	C4	H14	110.401
C6	C5	H9	110.472	C6	C5	H10	110.472
H9	C5	H10	107.111	H11	C6	H12	107.111
H13	C4	H14	108.575	H15	C3	H16	108.575

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

using model chemistry: B3LYP/CEP-31G

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	-0.433
2	O	-0.433
3	C	-0.240
4	C	-0.240
5	C	-0.156
6	C	-0.156
7	H	0.322
8	H	0.322
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126
13	H	0.127
14	H	0.127
15	H	0.127
16	H	0.127

	x	y	z
x	7.860	1.450	0.000
y	1.450	8.870	0.000
z	0.000	0.000	5.785

<r²>	238.369
(<r²>)^1/2	15.439

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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