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	-271.711184
Energy at 298.15K	-271.721845
HF Energy	-271.711184
Nuclear repulsion energy	237.958755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3027	22.73
2	A	3136	3018	31.02
3	A	3127	3009	47.95
4	A	3119	3000	47.07
5	A	3068	2952	21.63
6	A	3059	2943	18.86
7	A	3042	2927	29.38
8	A	3024	2909	41.69
9	A	2978	2865	26.23
10	A	2928	2817	116.84
11	A	1705	1640	127.34
12	A	1561	1502	4.60
13	A	1555	1496	10.02
14	A	1550	1491	5.91
15	A	1546	1487	8.25
16	A	1537	1479	0.34
17	A	1467	1412	5.60
18	A	1459	1404	8.76
19	A	1437	1382	1.52
20	A	1395	1342	6.32
21	A	1364	1313	1.19
22	A	1332	1282	2.81
23	A	1301	1251	1.04
24	A	1220	1174	1.57
25	A	1174	1130	3.27
26	A	1139	1096	3.48
27	A	1058	1018	0.96
28	A	1033	994	11.71
29	A	1003	965	13.07
30	A	945	909	3.52
31	A	914	880	21.19
32	A	806	776	5.68
33	A	786	756	3.05
34	A	654	629	7.44
35	A	403	387	1.10
36	A	388	373	0.88
37	A	279	269	6.22
38	A	259	249	0.70
39	A	220	212	2.50
40	A	182	175	0.71
41	A	88	85	2.33
42	A	72	69	4.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.365	-0.720	0.199
C2	-0.084	0.070	0.384
C3	1.080	-0.676	-0.331
C4	2.471	-0.135	0.040
C5	-0.250	1.529	-0.060
O6	-2.437	-0.249	-0.213
H7	-1.295	-1.794	0.459
H8	0.134	0.036	1.467
H9	1.029	-1.744	-0.075
H10	0.929	-0.603	-1.417
H11	3.256	-0.715	-0.457
H12	2.590	0.911	-0.260
H13	2.639	-0.198	1.123
H14	-0.420	1.583	-1.141
H15	-1.115	1.986	0.430
H16	0.639	2.118	0.182

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5162	2.5024	3.8837	2.5238	1.2411	1.1080	2.1039	2.6186	2.8080	4.6674	4.3026	4.1422	2.8267	2.7272	3.4748
C2	1.5162		1.5562	2.5860	1.5348	2.4486	2.2245	1.1055	2.1770	2.1726	3.5325	2.8761	2.8340	2.1744	2.1764	2.1821
C3	2.5024	1.5562		1.5377	2.5894	3.5453	2.7422	2.1529	1.0998	1.0985	2.1798	2.1913	2.1841	2.8299	3.5328	2.8748
C4	3.8837	2.5860	1.5377		3.1913	4.9162	4.1370	2.7436	2.1635	2.1728	1.0955	1.0950	1.0969	3.5646	4.1842	2.9074
C5	2.5238	1.5348	2.5894	3.1913		2.8232	3.5229	2.1705	3.5146	2.7890	4.1820	2.9132	3.5678	1.0955	1.0939	1.0940
O6	1.2411	2.4486	3.5453	4.9162	2.8232		2.0355	3.0843	3.7778	3.5924	5.7176	5.1595	5.2491	2.8787	2.6755	3.9023
H7	1.1080	2.2245	2.7422	4.1370	3.5229	2.0355		2.5315	2.3858	3.1438	4.7665	4.7888	4.2973	3.8384	3.7849	4.3740
H8	2.1039	1.1055	2.1529	2.7436	2.1705	3.0843	2.5315		2.5195	3.0588	3.7435	3.1276	2.5395	3.0827	2.5371	2.4988
H9	2.6186	2.1770	1.0998	2.1635	3.5146	3.7778	2.3858	2.5195		1.7638	2.4824	3.0855	2.5327	3.7824	4.3319	3.8907
H10	2.8080	2.1726	1.0985	2.1728	2.7890	3.5924	3.1438	3.0588	1.7638		2.5200	2.5280	3.0881	2.5838	3.7804	3.1700
H11	4.6674	3.5325	2.1798	1.0955	4.1820	5.7176	4.7665	3.7435	2.4824	2.5200		1.7687	1.7727	4.3892	5.2141	3.9096
H12	4.3026	2.8761	2.1913	1.0950	2.9132	5.1595	4.7888	3.1276	3.0855	2.5280	1.7687		1.7734	3.2074	3.9185	2.3360
H13	4.1422	2.8340	2.1841	1.0969	3.5678	5.2491	4.2973	2.5395	2.5327	3.0881	1.7727	1.7734		4.2017	4.3976	3.2014
H14	2.8267	2.1744	2.8299	3.5646	1.0955	2.8787	3.8384	3.0827	3.7824	2.5838	4.3892	3.2074	4.2017		1.7646	1.7778
H15	2.7272	2.1764	3.5328	4.1842	1.0939	2.6755	3.7849	2.5371	4.3319	3.7804	5.2141	3.9185	4.3976	1.7646		1.7765
H16	3.4748	2.1821	2.8748	2.9074	1.0940	3.9023	4.3740	2.4988	3.8907	3.1700	3.9096	2.3360	3.2014	1.7778	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.068	C1	C2	C5	111.624
C1	C2	H8	105.667	C2	C1	O6	124.954
C2	C1	H7	115.039	C2	C3	C4	113.411
C2	C3	H9	108.890	C2	C3	H10	108.620
C2	C5	H14	110.404	C2	C5	H15	110.659
C2	C5	H16	111.101	C3	C2	C5	113.804
C3	C2	H8	106.742	C3	C4	H11	110.628
C3	C4	H12	111.575	C3	C4	H13	110.885
C4	C3	H9	109.098	C4	C3	H10	109.897
C5	C2	H8	109.507	O6	C1	H7	120.007
H9	C3	H10	106.703	H11	C4	H12	107.684
H11	C4	H13	107.912	H12	C4	H13	108.010
H14	C5	H15	107.411	H14	C5	H16	108.581
H15	C5	H16	108.576

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

using model chemistry: TPSSh/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	0.226
2	C	-0.220
3	C	-0.288
4	C	-0.447
5	C	-0.439
6	O	-0.394
7	H	0.127
8	H	0.175
9	H	0.151
10	H	0.161
11	H	0.156
12	H	0.158
13	H	0.150
14	H	0.162
15	H	0.172
16	H	0.149

	x	y	z	Total
	2.867	-0.527	0.804	3.024
CHELPG
AIM
ESP

	x	y	z
x	9.632	-0.323	0.323
y	-0.323	8.034	-0.244
z	0.323	-0.244	6.768

<r²>	206.706
(<r²>)^1/2	14.377

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

using model chemistry: TPSSh/6-31G

States and conformations

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