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	-271.626328
Energy at 298.15K	-271.636996
HF Energy	-271.626328
Nuclear repulsion energy	240.560267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3020	16.03
2	A	3170	3010	20.81
3	A	3162	3002	31.14
4	A	3154	2995	34.66
5	A	3103	2945	19.17
6	A	3093	2936	14.23
7	A	3078	2922	23.19
8	A	3060	2905	29.55
9	A	3018	2865	17.38
10	A	2917	2769	124.28
11	A	1868	1773	166.24
12	A	1534	1456	3.74
13	A	1530	1453	10.14
14	A	1524	1447	6.35
15	A	1521	1444	8.67
16	A	1511	1435	0.30
17	A	1451	1378	9.10
18	A	1438	1365	2.87
19	A	1430	1357	4.79
20	A	1392	1321	5.20
21	A	1376	1306	1.60
22	A	1321	1254	1.59
23	A	1286	1220	0.29
24	A	1205	1144	1.89
25	A	1183	1123	3.83
26	A	1134	1077	2.74
27	A	1065	1011	0.11
28	A	1027	975	13.78
29	A	985	935	7.91
30	A	947	899	9.78
31	A	922	875	10.94
32	A	805	764	6.63
33	A	785	745	3.00
34	A	661	628	7.78
35	A	401	381	0.72
36	A	386	367	0.80
37	A	293	278	6.19
38	A	257	244	0.42
39	A	208	197	1.17
40	A	195	185	1.35
41	A	97	93	2.60
42	A	75	71	3.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.362	-0.706	0.198
C2	-0.083	0.071	0.387
C3	1.063	-0.676	-0.311
C4	2.444	-0.131	0.025
C5	-0.248	1.514	-0.054
O6	-2.393	-0.246	-0.227
H7	-1.299	-1.780	0.481
H8	0.121	0.033	1.469
H9	1.018	-1.736	-0.033
H10	0.902	-0.636	-1.394
H11	3.224	-0.727	-0.454
H12	2.566	0.901	-0.312
H13	2.623	-0.154	1.104
H14	-0.407	1.568	-1.134
H15	-1.117	1.967	0.424
H16	0.633	2.109	0.194

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5087	2.4783	3.8528	2.4970	1.2058	1.1128	2.0891	2.6038	2.7685	4.6323	4.2741	4.1239	2.8032	2.6934	3.4506
C2	1.5087		1.5356	2.5601	1.5184	2.4114	2.2169	1.1019	2.1568	2.1545	3.5041	2.8620	2.8079	2.1593	2.1603	2.1692
C3	2.4783	1.5356		1.5216	2.5653	3.4840	2.7254	2.1351	1.0966	1.0960	2.1662	2.1779	2.1697	2.8066	3.5042	2.8633
C4	3.8528	2.5601	1.5216		3.1553	4.8447	4.1153	2.7394	2.1470	2.1556	1.0926	1.0923	1.0940	3.5158	4.1523	2.8858
C5	2.4970	1.5184	2.5653	3.1553		2.7807	3.4994	2.1568	3.4878	2.7819	4.1514	2.8908	3.5162	1.0929	1.0911	1.0914
O6	1.2058	2.4114	3.4840	4.8447	2.7807		2.0125	3.0458	3.7273	3.5174	5.6423	5.0904	5.1902	2.8390	2.6360	3.8579
H7	1.1128	2.2169	2.7254	4.1153	3.4994	2.0125		2.5065	2.3741	3.1097	4.7375	4.7700	4.2913	3.8232	3.7517	4.3525
H8	2.0891	1.1019	2.1351	2.7394	2.1568	3.0458	2.5065		2.4876	3.0423	3.7287	3.1461	2.5346	3.0684	2.5233	2.4898
H9	2.6038	2.1568	1.0966	2.1470	3.4878	3.7273	2.3741	2.4876		1.7541	2.4620	3.0697	2.5239	3.7633	4.2986	3.8711
H10	2.7685	2.1545	1.0960	2.1556	2.7819	3.5174	3.1097	3.0423	1.7541		2.5068	2.5104	3.0719	2.5769	3.7626	3.1831
H11	4.6323	3.5041	2.1662	1.0926	4.1514	5.6423	4.7375	3.7287	2.4620	2.5068		1.7615	1.7661	4.3493	5.1841	3.8960
H12	4.2741	2.8620	2.1779	1.0923	2.8908	5.0904	4.7700	3.1461	3.0697	2.5104	1.7615		1.7663	3.1562	3.9042	2.3350
H13	4.1239	2.8079	2.1697	1.0940	3.5162	5.1902	4.2913	2.5346	2.5239	3.0719	1.7661	1.7663		4.1422	4.3530	3.1480
H14	2.8032	2.1593	2.8066	3.5158	1.0929	2.8390	3.8232	3.0684	3.7633	2.5769	4.3493	3.1562	4.1422		1.7582	1.7719
H15	2.6934	2.1603	3.5042	4.1523	1.0911	2.6360	3.7517	2.5233	4.2986	3.7626	5.1841	3.9042	4.3530	1.7582		1.7711
H16	3.4506	2.1692	2.8633	2.8858	1.0914	3.8579	4.3525	2.4898	3.8711	3.1831	3.8960	2.3350	3.1480	1.7719	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.988	C1	C2	C5	111.149
C1	C2	H8	105.243	C2	C1	O6	124.960
C2	C1	H7	114.646	C2	C3	C4	113.733
C2	C3	H9	108.904	C2	C3	H10	108.764
C2	C5	H14	110.505	C2	C5	H15	110.687
C2	C5	H16	111.383	C3	C2	C5	114.271
C3	C2	H8	106.945	C3	C4	H11	110.847
C3	C4	H12	111.806	C3	C4	H13	111.041
C4	C3	H9	109.098	C4	C3	H10	109.807
C5	C2	H8	109.776	O6	C1	H7	120.394
H9	C3	H10	106.263	H11	C4	H12	107.452
H11	C4	H13	107.741	H12	C4	H13	107.771
H14	C5	H15	107.230	H14	C5	H16	108.421
H15	C5	H16	108.484

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)

using model chemistry: B1B95/6-31G*

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	C	0.252
2	C	-0.215
3	C	-0.311
4	C	-0.492
5	C	-0.490
6	O	-0.388
7	H	0.117
8	H	0.173
9	H	0.160
10	H	0.169
11	H	0.170
12	H	0.171
13	H	0.163
14	H	0.174
15	H	0.184
16	H	0.163

	x	y	z	Total
	2.545	-0.477	0.764	2.700
CHELPG
AIM
ESP

	x	y	z
x	9.413	-0.230	0.271
y	-0.230	8.074	-0.242
z	0.271	-0.242	6.797

<r²>	202.271
(<r²>)^1/2	14.222

All results from a given calculation for C5H10O (2-methylbutyraldehyde)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)