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	-307.913066
Energy at 298.15K	-307.924811
HF Energy	-306.989670
Nuclear repulsion energy	244.778200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3822	3588	0.00
2	A_g	3098	2907	0.00
3	A_g	3049	2862	0.00
4	A_g	1593	1495	0.00
5	A_g	1559	1463	0.00
6	A_g	1523	1429	0.00
7	A_g	1434	1346	0.00
8	A_g	1311	1230	0.00
9	A_g	1131	1062	0.00
10	A_g	1104	1036	0.00
11	A_g	1077	1011	0.00
12	A_g	372	349	0.00
13	A_g	347	325	0.00
14	A_u	3159	2965	73.07
15	A_u	3084	2894	93.08
16	A_u	1364	1280	2.52
17	A_u	1255	1178	4.22
18	A_u	980	920	2.82
19	A_u	773	726	0.22
20	A_u	295	277	269.03
21	A_u	99	93	19.41
22	A_u	83	78	4.37
23	B_g	3137	2945	0.00
24	B_g	3085	2895	0.00
25	B_g	1356	1273	0.00
26	B_g	1327	1246	0.00
27	B_g	1222	1147	0.00
28	B_g	842	791	0.00
29	B_g	290	272	0.00
30	B_g	161	151	0.00
31	B_u	3822	3588	41.10
32	B_u	3105	2914	50.99
33	B_u	3049	2862	90.02
34	B_u	1595	1497	5.55
35	B_u	1567	1471	5.12
36	B_u	1515	1422	14.98
37	B_u	1353	1270	107.36
38	B_u	1244	1168	49.88
39	B_u	1131	1061	169.83
40	B_u	1034	970	1.30
41	B_u	533	501	40.80
42	B_u	143	134	7.32

Atom	x (Å)	y (Å)	z (Å)
O1	1.514	2.643	0.000
O2	-1.514	-2.643	0.000
C3	1.514	1.218	0.000
C4	-1.514	-1.218	0.000
C5	0.065	0.761	0.000
C6	-0.065	-0.761	0.000
H7	2.434	2.942	0.000
H8	-2.434	-2.942	0.000
H9	-0.429	1.189	0.881
H10	-0.429	1.189	-0.881
H11	0.429	-1.189	0.881
H12	0.429	-1.189	-0.881
H13	-2.030	-0.823	-0.888
H14	-2.030	-0.823	0.888
H15	2.030	0.823	-0.888
H16	2.030	0.823	0.888

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0913	1.4248	4.9063	2.3742	3.7528	0.9680	6.8391	2.5814	2.5814	4.0786	4.0786	5.0361	5.0361	2.0897	2.0897
O2	6.0913		4.9063	1.4248	3.7528	2.3742	6.8391	0.9680	4.0786	4.0786	2.5814	2.5814	2.0897	2.0897	5.0361	5.0361
C3	1.4248	4.9063		3.8858	1.5184	2.5323	1.9540	5.7350	2.1332	2.1332	2.7831	2.7831	4.1852	4.1852	1.1006	1.1006
C4	4.9063	1.4248	3.8858		2.5323	1.5184	5.7350	1.9540	2.7831	2.7831	2.1332	2.1332	1.1006	1.1006	4.1852	4.1852
C5	2.3742	3.7528	1.5184	2.5323		1.5285	3.2194	4.4679	1.0967	1.0967	2.1707	2.1707	2.7735	2.7735	2.1571	2.1571
C6	3.7528	2.3742	2.5323	1.5184	1.5285		4.4679	3.2194	2.1707	2.1707	1.0967	1.0967	2.1571	2.1571	2.7735	2.7735
H7	0.9680	6.8391	1.9540	5.7350	3.2194	4.4679		7.6366	3.4708	3.4708	4.6753	4.6753	5.9073	5.9073	2.3322	2.3322
H8	6.8391	0.9680	5.7350	1.9540	4.4679	3.2194	7.6366		4.6753	4.6753	3.4708	3.4708	2.3322	2.3322	5.9073	5.9073
H9	2.5814	4.0786	2.1332	2.7831	1.0967	2.1707	3.4708	4.6753		1.7610	2.5282	3.0811	3.1209	2.5716	3.0513	2.4867
H10	2.5814	4.0786	2.1332	2.7831	1.0967	2.1707	3.4708	4.6753	1.7610		3.0811	2.5282	2.5716	3.1209	2.4867	3.0513
H11	4.0786	2.5814	2.7831	2.1332	2.1707	1.0967	4.6753	3.4708	2.5282	3.0811		1.7610	3.0513	2.4867	3.1209	2.5716
H12	4.0786	2.5814	2.7831	2.1332	2.1707	1.0967	4.6753	3.4708	3.0811	2.5282	1.7610		2.4867	3.0513	2.5716	3.1209
H13	5.0361	2.0897	4.1852	1.1006	2.7735	2.1571	5.9073	2.3322	3.1209	2.5716	3.0513	2.4867		1.7755	4.3820	4.7280
H14	5.0361	2.0897	4.1852	1.1006	2.7735	2.1571	5.9073	2.3322	2.5716	3.1209	2.4867	3.0513	1.7755		4.7280	4.3820
H15	2.0897	5.0361	1.1006	4.1852	2.1571	2.7735	2.3322	5.9073	3.0513	2.4867	3.1209	2.5716	4.3820	4.7280		1.7755
H16	2.0897	5.0361	1.1006	4.1852	2.1571	2.7735	2.3322	5.9073	2.4867	3.0513	2.5716	3.1209	4.7280	4.3820	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.504	O1	C3	H15	111.033
O1	C3	H16	111.033	O2	C4	C6	107.504
O2	C4	H13	111.033	O2	C4	H14	111.033
C3	O1	H7	107.975	C3	C5	C6	112.419
C3	C5	H9	108.233	C3	C5	H10	108.233
C4	O2	H8	107.975	C4	C6	C5	112.419
C4	C6	H11	108.233	C4	C6	H12	108.233
C5	C3	H15	109.873	C5	C3	H16	109.873
C5	C6	H11	110.474	C5	C6	H12	110.474
C6	C4	H13	109.873	C6	C4	H14	109.873
C6	C5	H9	110.474	C6	C5	H10	110.474
H9	C5	H10	106.810	H11	C6	H12	106.810
H13	C4	H14	107.535	H15	C3	H16	107.535

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

using model chemistry: MP3/6-31G*

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

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

using model chemistry: MP3/6-31G*

States and conformations

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