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	-271.445502
Energy at 298.15K	-271.456243
HF Energy	-271.445502
Nuclear repulsion energy	240.067089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3027	15.18
2	A	3165	3017	19.96
3	A	3157	3009	29.47
4	A	3149	3001	32.63
5	A	3096	2951	18.94
6	A	3087	2942	13.18
7	A	3072	2928	22.42
8	A	3054	2911	28.61
9	A	3012	2871	16.94
10	A	2911	2775	123.10
11	A	1867	1780	166.95
12	A	1536	1464	4.29
13	A	1529	1457	10.72
14	A	1523	1452	6.53
15	A	1519	1448	9.60
16	A	1509	1438	0.69
17	A	1451	1383	9.65
18	A	1441	1373	3.66
19	A	1428	1361	4.42
20	A	1395	1329	4.46
21	A	1378	1313	1.78
22	A	1324	1262	2.05
23	A	1287	1226	0.37
24	A	1208	1151	2.08
25	A	1185	1129	3.66
26	A	1135	1082	2.96
27	A	1068	1018	0.04
28	A	1032	984	13.31
29	A	987	941	8.77
30	A	949	904	9.57
31	A	923	880	12.79
32	A	806	768	6.49
33	A	788	751	3.15
34	A	663	632	7.54
35	A	406	387	0.94
36	A	391	373	0.70
37	A	290	277	5.37
38	A	267	254	0.41
39	A	231	220	2.73
40	A	194	185	0.54
41	A	94	90	2.34
42	A	75	71	3.34

Atom	x (Å)	y (Å)	z (Å)
C1	-1.364	-0.705	0.200
C2	-0.084	0.075	0.385
C3	1.062	-0.674	-0.315
C4	2.447	-0.140	0.028
C5	-0.244	1.522	-0.055
O6	-2.400	-0.254	-0.226
H7	-1.295	-1.779	0.492
H8	0.123	0.037	1.470
H9	1.011	-1.738	-0.044
H10	0.903	-0.626	-1.401
H11	3.226	-0.733	-0.462
H12	2.575	0.899	-0.295
H13	2.629	-0.179	1.109
H14	-0.417	1.578	-1.135
H15	-1.106	1.984	0.435
H16	0.645	2.112	0.183

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5110	2.4810	3.8574	2.5057	1.2071	1.1154	2.0914	2.6019	2.7770	4.6381	4.2817	4.1287	2.8095	2.7112	3.4603
C2	1.5110		1.5381	2.5654	1.5207	2.4177	2.2177	1.1047	2.1614	2.1581	3.5112	2.8650	2.8187	2.1636	2.1655	2.1726
C3	2.4810	1.5381		1.5236	2.5684	3.4885	2.7258	2.1387	1.0992	1.0987	2.1695	2.1820	2.1737	2.8161	3.5110	2.8606
C4	3.8574	2.5654	1.5236		3.1645	4.8551	4.1121	2.7414	2.1499	2.1594	1.0951	1.0948	1.0966	3.5364	4.1597	2.8883
C5	2.5057	1.5207	2.5684	3.1645		2.7976	3.5073	2.1602	3.4933	2.7823	4.1590	2.8971	3.5358	1.0953	1.0936	1.0939
O6	1.2071	2.4177	3.4885	4.8551	2.7976		2.0159	3.0533	3.7243	3.5253	5.6510	5.1065	5.2029	2.8483	2.6674	3.8774
H7	1.1154	2.2177	2.7258	4.1121	3.5073	2.0159		2.5029	2.3680	3.1219	4.7375	4.7713	4.2821	3.8328	3.7682	4.3591
H8	2.0914	1.1047	2.1387	2.7414	2.1602	3.0533	2.5029		2.4962	3.0481	3.7361	3.1415	2.5410	3.0747	2.5244	2.4969
H9	2.6019	2.1614	1.0992	2.1499	3.4933	3.7243	2.3680	2.4962		1.7579	2.4676	3.0757	2.5249	3.7715	4.3085	3.8739
H10	2.7770	2.1581	1.0987	2.1594	2.7823	3.5253	3.1219	3.0481	1.7579		2.5077	2.5185	3.0782	2.5823	3.7705	3.1737
H11	4.6381	3.5112	2.1695	1.0951	4.1590	5.6510	4.7375	3.7361	2.4676	2.5077		1.7656	1.7700	4.3664	5.1920	3.8955
H12	4.2817	2.8650	2.1820	1.0948	2.8971	5.1065	4.7713	3.1415	3.0757	2.5185	1.7656		1.7702	3.1806	3.9061	2.3287
H13	4.1287	2.8187	2.1737	1.0966	3.5358	5.2029	4.2821	2.5410	2.5249	3.0782	1.7700	1.7702		4.1709	4.3681	3.1683
H14	2.8095	2.1636	2.8161	3.5364	1.0953	2.8483	3.8328	3.0747	3.7715	2.5823	4.3664	3.1806	4.1709		1.7622	1.7754
H15	2.7112	2.1655	3.5110	4.1597	1.0936	2.6674	3.7682	2.5244	4.3085	3.7705	5.1920	3.9061	4.3681	1.7622		1.7740
H16	3.4603	2.1726	2.8606	2.8883	1.0939	3.8774	4.3591	2.4969	3.8739	3.1737	3.8955	2.3287	3.1683	1.7754	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.912	C1	C2	C5	111.484
C1	C2	H8	105.115	C2	C1	O6	125.239
C2	C1	H7	114.369	C2	C3	C4	113.839
C2	C3	H9	108.939	C2	C3	H10	108.718
C2	C5	H14	110.543	C2	C5	H15	110.799
C2	C5	H16	111.346	C3	C2	C5	114.212
C3	C2	H8	106.904	C3	C4	H11	110.819
C3	C4	H12	111.833	C3	C4	H13	111.068
C4	C3	H9	109.034	C4	C3	H10	109.806
C5	C2	H8	109.724	O6	C1	H7	120.392
H9	C3	H10	106.224	H11	C4	H12	107.456
H11	C4	H13	107.720	H12	C4	H13	107.759
H14	C5	H15	107.237	H14	C5	H16	108.390
H15	C5	H16	108.391

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

using model chemistry: PBE1PBE/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	0.246
2	C	-0.226
3	C	-0.331
4	C	-0.523
5	C	-0.519
6	O	-0.387
7	H	0.126
8	H	0.183
9	H	0.170
10	H	0.179
11	H	0.180
12	H	0.180
13	H	0.173
14	H	0.183
15	H	0.193
16	H	0.173

	x	y	z	Total
	2.562	-0.458	0.767	2.713
CHELPG
AIM
ESP

	x	y	z
x	9.433	-0.235	0.273
y	-0.235	8.081	-0.244
z	0.273	-0.244	6.816

<r²>	203.115
(<r²>)^1/2	14.252

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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