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	-308.773043
Energy at 298.15K	-308.784640
Nuclear repulsion energy	244.982041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3868	3707	0.00
2	A_g	3046	2920	0.00
3	A_g	2976	2852	0.00
4	A_g	1537	1473	0.00
5	A_g	1503	1440	0.00
6	A_g	1469	1408	0.00
7	A_g	1389	1331	0.00
8	A_g	1270	1218	0.00
9	A_g	1111	1064	0.00
10	A_g	1074	1029	0.00
11	A_g	1043	1000	0.00
12	A_g	360	345	0.00
13	A_g	339	325	0.00
14	A_u	3109	2980	75.48
15	A_u	3007	2882	117.59
16	A_u	1327	1271	2.49
17	A_u	1224	1174	3.13
18	A_u	951	912	2.58
19	A_u	760	729	0.78
20	A_u	277	265	249.92
21	A_u	98	93	18.23
22	A_u	80	76	1.56
23	B_g	3087	2958	0.00
24	B_g	3008	2883	0.00
25	B_g	1320	1265	0.00
26	B_g	1290	1236	0.00
27	B_g	1183	1134	0.00
28	B_g	818	784	0.00
29	B_g	273	262	0.00
30	B_g	155	149	0.00
31	B_u	3868	3707	36.61
32	B_u	3054	2927	62.26
33	B_u	2976	2852	118.22
34	B_u	1540	1476	7.39
35	B_u	1510	1448	3.59
36	B_u	1467	1406	16.48
37	B_u	1311	1257	93.13
38	B_u	1211	1161	37.73
39	B_u	1100	1054	207.19
40	B_u	1006	964	4.50
41	B_u	522	501	39.20
42	B_u	137	131	6.06

Atom	x (Å)	y (Å)	z (Å)
O1	1.284	2.763	0.000
O2	-1.284	-2.763	0.000
C3	1.400	1.351	0.000
C4	-1.400	-1.351	0.000
C5	0.000	0.763	0.000
C6	0.000	-0.763	0.000
H7	2.172	3.134	0.000
H8	-2.172	-3.134	0.000
H9	-0.533	1.146	0.879
H10	-0.533	1.146	-0.879
H11	0.533	-1.146	0.879
H12	0.533	-1.146	-0.879
H13	-1.950	-0.992	-0.887
H14	-1.950	-0.992	0.887
H15	1.950	0.992	-0.887
H16	1.950	0.992	0.887

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0929	1.4169	4.9117	2.3761	3.7525	0.9629	6.8349	2.5859	2.5859	4.0766	4.0766	5.0347	5.0347	2.0891	2.0891
O2	6.0929		4.9117	1.4169	3.7525	2.3761	6.8349	0.9629	4.0766	4.0766	2.5859	2.5859	2.0891	2.0891	5.0347	5.0347
C3	1.4169	4.9117		3.8912	1.5186	2.5357	1.9432	5.7337	2.1339	2.1339	2.7858	2.7858	4.1838	4.1838	1.1031	1.1031
C4	4.9117	1.4169	3.8912		2.5357	1.5186	5.7337	1.9432	2.7858	2.7858	2.1339	2.1339	1.1031	1.1031	4.1838	4.1838
C5	2.3761	3.7525	1.5186	2.5357		1.5267	3.2154	4.4618	1.0974	1.0974	2.1691	2.1691	2.7700	2.7700	2.1547	2.1547
C6	3.7525	2.3761	2.5357	1.5186	1.5267		4.4618	3.2154	2.1691	2.1691	1.0974	1.0974	2.1547	2.1547	2.7700	2.7700
H7	0.9629	6.8349	1.9432	5.7337	3.2154	4.4618		7.6264	3.4703	3.4703	4.6671	4.6671	5.9000	5.9000	2.3283	2.3283
H8	6.8349	0.9629	5.7337	1.9432	4.4618	3.2154	7.6264		4.6671	4.6671	3.4703	3.4703	2.3283	2.3283	5.9000	5.9000
H9	2.5859	4.0766	2.1339	2.7858	1.0974	2.1691	3.4703	4.6671		1.7587	2.5288	3.0802	3.1148	2.5659	3.0513	2.4884
H10	2.5859	4.0766	2.1339	2.7858	1.0974	2.1691	3.4703	4.6671	1.7587		3.0802	2.5288	2.5659	3.1148	2.4884	3.0513
H11	4.0766	2.5859	2.7858	2.1339	2.1691	1.0974	4.6671	3.4703	2.5288	3.0802		1.7587	3.0513	2.4884	3.1148	2.5659
H12	4.0766	2.5859	2.7858	2.1339	2.1691	1.0974	4.6671	3.4703	3.0802	2.5288	1.7587		2.4884	3.0513	2.5659	3.1148
H13	5.0347	2.0891	4.1838	1.1031	2.7700	2.1547	5.9000	2.3283	3.1148	2.5659	3.0513	2.4884		1.7732	4.3769	4.7224
H14	5.0347	2.0891	4.1838	1.1031	2.7700	2.1547	5.9000	2.3283	2.5659	3.1148	2.4884	3.0513	1.7732		4.7224	4.3769
H15	2.0891	5.0347	1.1031	4.1838	2.1547	2.7700	2.3283	5.9000	3.0513	2.4884	3.1148	2.5659	4.3769	4.7224		1.7732
H16	2.0891	5.0347	1.1031	4.1838	2.1547	2.7700	2.3283	5.9000	2.4884	3.0513	2.5659	3.1148	4.7224	4.3769	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.032	O1	C3	H15	111.382
O1	C3	H16	111.382	O2	C4	C6	108.032
O2	C4	H13	111.382	O2	C4	H14	111.382
C3	O1	H7	107.959	C3	C5	C6	112.750
C3	C5	H9	108.241	C3	C5	H10	108.241
C4	O2	H8	107.959	C4	C6	C5	112.750
C4	C6	H11	108.241	C4	C6	H12	108.241
C5	C3	H15	109.528	C5	C3	H16	109.528
C5	C6	H11	110.435	C5	C6	H12	110.435
C6	C4	H13	109.528	C6	C4	H14	109.528
C6	C5	H9	110.435	C6	C5	H10	110.435
H9	C5	H10	106.506	H11	C6	H12	106.506
H13	C4	H14	106.973	H15	C3	H16	106.973

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

using model chemistry: B3PW91/6-31G**

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	-0.554
2	O	-0.554
3	C	0.013
4	C	0.013
5	C	-0.252
6	C	-0.252
7	H	0.319
8	H	0.319
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.102
14	H	0.102
15	H	0.102
16	H	0.102

<r²>	284.144
(<r²>)^1/2	16.857

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

using model chemistry: B3PW91/6-31G**

States and conformations

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