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	-270.553907
Energy at 298.15K	-270.563892
HF Energy	-270.553907
Nuclear repulsion energy	242.302748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3083	21.20
2	A	3202	3062	1.89
3	A	3135	2997	33.83
4	A	3119	2982	36.29
5	A	3086	2950	35.01
6	A	3067	2932	14.81
7	A	3039	2906	38.86
8	A	3025	2892	41.95
9	A	1742	1666	83.66
10	A	1506	1440	3.58
11	A	1497	1431	6.10
12	A	1484	1419	2.30
13	A	1452	1388	2.97
14	A	1416	1354	2.20
15	A	1380	1320	1.92
16	A	1366	1306	4.29
17	A	1316	1258	1.34
18	A	1299	1242	101.61
19	A	1264	1209	10.39
20	A	1221	1167	2.36
21	A	1124	1074	70.97
22	A	1110	1062	10.26
23	A	1079	1031	11.26
24	A	1052	1006	2.70
25	A	973	930	1.57
26	A	962	920	14.20
27	A	919	879	21.56
28	A	894	855	1.57
29	A	861	823	3.20
30	A	770	736	6.64
31	A	744	711	24.67
32	A	521	498	5.68
33	A	504	482	2.19
34	A	453	433	13.82
35	A	283	271	0.51
36	A	174	166	2.68

Atom	x (Å)	y (Å)	z (Å)
H1	1.707	1.780	-0.196
C2	0.922	1.046	-0.081
H3	-0.618	2.413	0.095
C4	-0.358	1.364	0.063
H5	-2.274	0.613	-0.512
H6	-1.840	0.243	1.140
C7	-1.437	0.323	0.126
H8	-0.765	-1.036	-1.410
H9	-1.523	-1.848	-0.043
C10	-0.869	-1.021	-0.324
H11	0.950	-2.171	0.000
H12	0.429	-1.193	1.387
C13	0.501	-1.224	0.295
O14	1.422	-0.216	-0.116

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0809	2.4262	2.1220	4.1603	4.0894	3.4794	3.9387	4.8593	3.8076	4.0273	3.6022	3.2739	2.0174
C2	1.0809		2.0662	1.3268	3.2537	3.1242	2.4754	2.9911	3.7881	2.7458	3.2175	2.7218	2.3389	1.3573
H3	2.4262	2.0662		1.0803	2.5203	2.7006	2.2448	3.7657	4.3575	3.4686	4.8447	3.9703	3.8104	3.3334
C4	2.1220	1.3268	1.0803		2.1369	2.1476	1.5006	2.8457	3.4183	2.4704	3.7697	2.9851	2.7375	2.3868
H5	4.1603	3.2537	2.5203	2.1369		1.7474	1.0918	2.4087	2.6145	2.1632	4.2896	3.7643	3.4246	3.8081
H6	4.0894	3.1242	2.7006	2.1476	1.7474		1.0940	3.0486	2.4227	2.1641	3.8606	2.6959	2.8893	3.5250
C7	3.4794	2.4754	2.2448	1.5006	1.0918	1.0940		2.1582	2.1787	1.5270	3.4536	2.7142	2.4856	2.9188
H8	3.9387	2.9911	3.7657	2.8457	2.4087	3.0486	2.1582		1.7614	1.0914	2.4935	3.0454	2.1323	2.6702
H9	4.8593	3.7881	4.3575	3.4183	2.6145	2.4227	2.1787	1.7614		1.0905	2.4942	2.5066	2.1450	3.3676
C10	3.8076	2.7458	3.4686	2.4704	2.1632	2.1641	1.5270	1.0914	1.0905		2.1757	2.1542	1.5172	2.4373
H11	4.0273	3.2175	4.8447	3.7697	4.2896	3.8606	3.4536	2.4935	2.4942	2.1757		1.7748	1.0877	2.0146
H12	3.6022	2.7218	3.9703	2.9851	3.7643	2.6959	2.7142	3.0454	2.5066	2.1542	1.7748		1.0951	2.0495
C13	3.2739	2.3389	3.8104	2.7375	3.4246	2.8893	2.4856	2.1323	2.1450	1.5172	1.0877	1.0951		1.4259
O14	2.0174	1.3573	3.3334	2.3868	3.8081	3.5250	2.9188	2.6702	3.3676	2.4373	2.0146	2.0495	1.4259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.283	H1	C2	O14	111.166
C2	C4	H3	117.898	C2	C4	C7	122.083
C2	O14	C13	114.333	H3	C4	C7	119.974
C4	C2	O14	125.548	C4	C7	H5	110.033
C4	C7	H6	110.756	C4	C7	C10	109.361
H5	C7	H6	106.154	H5	C7	C10	110.277
H6	C7	C10	110.224	C7	C10	H8	109.902
C7	C10	H9	111.599	C7	C10	C13	109.469
H8	C10	H9	107.663	H8	C10	C13	108.543
H9	C10	C13	109.601	C10	C13	H11	112.223
C10	C13	H12	110.053	C10	C13	O14	111.775
H11	C13	H12	108.799	H11	C13	O14	105.749
H12	C13	O14	108.055

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)

using model chemistry: wB97X-D/cc-pVTZ

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	H	0.125
2	C	-0.013
3	H	0.133
4	C	-0.243
5	H	0.092
6	H	0.096
7	C	-0.137
8	H	0.098
9	H	0.091
10	C	-0.185
11	H	0.087
12	H	0.070
13	C	0.028
14	O	-0.241

	x	y	z	Total
	-1.145	-0.536	0.267	1.293
CHELPG
AIM
ESP

	x	y	z
x	9.679	-0.250	-0.153
y	-0.250	9.313	-0.058
z	-0.153	-0.058	6.819

<r²>	140.031
(<r²>)^1/2	11.833

All results from a given calculation for C5H8O (2H-Pyran, 3,4-dihydro-)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)