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	-271.776001
Energy at 298.15K	-271.786729
HF Energy	-271.776001
Nuclear repulsion energy	240.366995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3015	17.26
2	A	3140	3004	24.19
3	A	3134	2998	33.09
4	A	3126	2990	36.39
5	A	3076	2942	19.81
6	A	3067	2934	14.49
7	A	3053	2921	24.66
8	A	3038	2906	29.51
9	A	2997	2867	17.45
10	A	2880	2756	127.03
11	A	1849	1769	189.87
12	A	1510	1445	4.86
13	A	1504	1439	12.61
14	A	1500	1435	6.69
15	A	1493	1429	10.18
16	A	1485	1421	0.78
17	A	1431	1369	9.96
18	A	1418	1357	4.25
19	A	1408	1347	4.21
20	A	1378	1319	3.78
21	A	1363	1304	2.12
22	A	1312	1255	2.71
23	A	1274	1219	0.63
24	A	1197	1145	2.10
25	A	1175	1124	3.73
26	A	1127	1078	2.21
27	A	1057	1011	0.06
28	A	1023	978	13.85
29	A	981	938	8.60
30	A	944	904	6.06
31	A	915	875	17.21
32	A	799	764	7.83
33	A	783	749	2.80
34	A	662	633	7.49
35	A	403	386	1.09
36	A	391	374	0.64
37	A	286	274	5.73
38	A	265	253	0.43
39	A	226	216	2.30
40	A	190	181	0.53
41	A	93	89	2.98
42	A	76	72	3.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.365	-0.704	0.198
C2	-0.086	0.078	0.380
C3	1.061	-0.671	-0.317
C4	2.447	-0.144	0.032
C5	-0.243	1.525	-0.056
O6	-2.398	-0.258	-0.221
H7	-1.290	-1.776	0.489
H8	0.116	0.036	1.462
H9	1.005	-1.732	-0.051
H10	0.907	-0.618	-1.401
H11	3.222	-0.737	-0.457
H12	2.580	0.892	-0.284
H13	2.624	-0.190	1.110
H14	-0.406	1.586	-1.135
H15	-1.107	1.983	0.427
H16	0.641	2.114	0.192

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5101	2.4807	3.8564	2.5082	1.2004	1.1138	2.0826	2.5957	2.7794	4.6339	4.2827	4.1243	2.8174	2.7085	3.4585
C2	1.5101		1.5369	2.5661	1.5196	2.4124	2.2138	1.1019	2.1570	2.1541	3.5082	2.8652	2.8194	2.1609	2.1620	2.1696
C3	2.4807	1.5369		1.5229	2.5676	3.4848	2.7208	2.1354	1.0960	1.0957	2.1664	2.1793	2.1707	2.8131	3.5068	2.8616
C4	3.8564	2.5661	1.5229		3.1676	4.8527	4.1035	2.7407	2.1466	2.1565	1.0920	1.0917	1.0935	3.5350	4.1610	2.8958
C5	2.5082	1.5196	2.5676	3.1676		2.8017	3.5061	2.1570	3.4887	2.7795	4.1584	2.9026	3.5391	1.0924	1.0904	1.0908
O6	1.2004	2.4124	3.4848	4.8527	2.8017		2.0089	3.0395	3.7122	3.5271	5.6452	5.1093	5.1959	2.8637	2.6660	3.8769
H7	1.1138	2.2138	2.7208	4.1035	3.5061	2.0089		2.4913	2.3585	3.1210	4.7261	4.7640	4.2691	3.8369	3.7639	4.3530
H8	2.0826	1.1019	2.1354	2.7407	2.1570	3.0395	2.4913		2.4915	3.0415	3.7325	3.1393	2.5430	3.0690	2.5217	2.4913
H9	2.5957	2.1570	1.0960	2.1466	3.4887	3.7122	2.3585	2.4915		1.7529	2.4637	3.0695	2.5199	3.7651	4.3004	3.8708
H10	2.7794	2.1541	1.0957	2.1565	2.7795	3.5271	3.1210	3.0415	1.7529		2.5032	2.5154	3.0723	2.5794	3.7633	3.1735
H11	4.6339	3.5082	2.1664	1.0920	4.1584	5.6452	4.7261	3.7325	2.4637	2.5032		1.7601	1.7648	4.3616	5.1892	3.9005
H12	4.2827	2.8652	2.1793	1.0917	2.9026	5.1093	4.7640	3.1393	3.0695	2.5154	1.7601		1.7654	3.1816	3.9106	2.3408
H13	4.1243	2.8194	2.1707	1.0935	3.5391	5.1959	4.2691	2.5430	2.5199	3.0723	1.7648	1.7654		4.1685	4.3717	3.1752
H14	2.8174	2.1609	2.8131	3.5350	1.0924	2.8637	3.8369	3.0690	3.7651	2.5794	4.3616	3.1816	4.1685		1.7570	1.7706
H15	2.7085	2.1620	3.5068	4.1610	1.0904	2.6660	3.7639	2.5217	4.3004	3.7633	5.1892	3.9106	4.3717	1.7570		1.7689
H16	3.4585	2.1696	2.8616	2.8958	1.0908	3.8769	4.3530	2.4913	3.8708	3.1735	3.9005	2.3408	3.1752	1.7706	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.000	C1	C2	C5	111.754
C1	C2	H8	104.665	C2	C1	O6	125.361
C2	C1	H7	114.216	C2	C3	C4	113.992
C2	C3	H9	108.871	C2	C3	H10	108.657
C2	C5	H14	110.575	C2	C5	H15	110.783
C2	C5	H16	111.369	C3	C2	C5	114.288
C3	C2	H8	106.881	C3	C4	H11	110.813
C3	C4	H12	111.865	C3	C4	H13	111.063
C4	C3	H9	109.010	C4	C3	H10	109.799
C5	C2	H8	109.702	O6	C1	H7	120.422
H9	C3	H10	106.219	H11	C4	H12	107.420
H11	C4	H13	107.707	H12	C4	H13	107.786
H14	C5	H15	107.204	H14	C5	H16	108.390
H15	C5	H16	108.382

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

using model chemistry: mPW1PW91/6-311G**

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	0.219
2	C	-0.311
3	C	-0.271
4	C	-0.318
5	C	-0.289
6	O	-0.289
7	H	0.080
8	H	0.150
9	H	0.129
10	H	0.138
11	H	0.128
12	H	0.127
13	H	0.119
14	H	0.128
15	H	0.137
16	H	0.123

	x	y	z	Total
	2.593	-0.483	0.772	2.748
CHELPG
AIM
ESP

	x	y	z
x	10.077	-0.269	0.248
y	-0.269	8.760	-0.239
z	0.248	-0.239	7.363

<r²>	203.206
(<r²>)^1/2	14.255

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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