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	-323.381434
Energy at 298.15K	-323.391332
HF Energy	-323.381434
Nuclear repulsion energy	248.044154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3447	8.19
2	A	3534	3358	2.09
3	A	3205	3046	745.83
4	A	3167	3010	5.18
5	A	3124	2968	19.64
6	A	3066	2913	6.75
7	A	3049	2898	71.96
8	A	1903	1808	385.47
9	A	1695	1611	37.08
10	A	1544	1467	184.63
11	A	1532	1456	117.38
12	A	1487	1413	9.08
13	A	1437	1366	10.85
14	A	1388	1319	13.12
15	A	1334	1268	6.18
16	A	1320	1255	27.81
17	A	1276	1213	51.94
18	A	1163	1105	5.91
19	A	1109	1054	5.76
20	A	1043	991	11.52
21	A	1021	970	108.59
22	A	975	926	13.01
23	A	932	886	26.86
24	A	887	843	38.37
25	A	827	786	23.34
26	A	703	668	10.74
27	A	583	554	2.91
28	A	495	470	10.22
29	A	415	395	14.36
30	A	338	322	7.58
31	A	299	285	9.09
32	A	205	195	3.88
33	A	91	86	0.38

Atom	x (Å)	y (Å)	z (Å)
N1	1.894	0.575	0.143
C2	1.360	-0.694	-0.364
C3	0.014	-0.993	0.291
C4	-1.080	0.041	0.023
O5	-0.672	1.309	-0.051
O6	-2.240	-0.270	-0.088
H7	2.672	0.901	-0.422
H8	2.237	0.465	1.094
H9	2.045	-1.541	-0.211
H10	1.224	-0.583	-1.446
H11	-0.370	-1.961	-0.041
H12	0.144	-1.065	1.381
H13	0.321	1.330	0.055

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4676	2.4527	3.0239	2.6756	4.2257	1.0154	1.0169	2.1508	2.0775	3.4044	2.6986	1.7470
C2	1.4676		1.5269	2.5776	2.8703	3.6355	2.0664	2.0592	1.0996	1.0959	2.1685	2.1591	2.3139
C3	2.4527	1.5269		1.5286	2.4259	2.3970	3.3410	2.7775	2.1626	2.1568	1.0927	1.1001	2.3554
C4	3.0239	2.5776	1.5286		1.3341	1.2060	3.8748	3.5116	3.5100	2.8032	2.1243	2.1368	1.9044
O5	2.6756	2.8703	2.4259	1.3341		2.2255	3.3885	3.2382	3.9402	3.0202	3.2831	2.8898	0.9987
O6	4.2257	3.6355	2.3970	1.2060	2.2255		5.0605	4.6886	4.4709	3.7343	2.5211	2.9112	3.0233
H7	1.0154	2.0664	3.3410	3.8748	3.3885	5.0605		1.6365	2.5305	2.3125	4.1941	3.6750	2.4366
H8	1.0169	2.0592	2.7775	3.5116	3.2382	4.6886	1.6365		2.4008	2.9287	3.7378	2.6083	2.3454
H9	2.1508	1.0996	2.1626	3.5100	3.9402	4.4709	2.5305	2.4008		1.7651	2.4571	2.5243	3.3595
H10	2.0775	1.0959	2.1568	2.8032	3.0202	3.7343	2.3125	2.9287	1.7651		2.5327	3.0645	2.5944
H11	3.4044	2.1685	1.0927	2.1243	3.2831	2.5211	4.1941	3.7378	2.4571	2.5327		1.7576	3.3640
H12	2.6986	2.1591	1.1001	2.1368	2.8898	2.9112	3.6750	2.6083	2.5243	3.0645	1.7576		2.7435
H13	1.7470	2.3139	2.3554	1.9044	0.9987	3.0233	2.4366	2.3454	3.3595	2.5944	3.3640	2.7435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.966	N1	C2	H9	113.036
N1	C2	H10	107.390	C2	N1	H7	111.351
C2	N1	H8	110.645	C2	C3	C4	115.040
C2	C3	H11	110.652	C2	C3	H12	109.476
C3	C2	H9	109.777	C3	C2	H10	109.538
C3	C4	O5	115.694	C3	C4	O6	122.013
C4	C3	H11	107.094	C4	C3	H12	107.636
C4	O5	H13	108.594	O5	C4	O6	122.278
H7	N1	H8	107.264	H9	C2	H10	107.023
H11	C3	H12	106.561

All results from a given calculation for NH₂CH₂CH₂COOH (β–alanine)

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	N	-0.809
2	C	-0.229
3	C	-0.456
4	C	0.607
5	O	-0.607
6	O	-0.467
7	H	0.352
8	H	0.346
9	H	0.180
10	H	0.203
11	H	0.216
12	H	0.199
13	H	0.465

	x	y	z	Total
	6.615	-1.228	0.605	6.755
CHELPG
AIM
ESP

	x	y	z
x	7.825	0.448	0.120
y	0.448	6.304	-0.015
z	0.120	-0.015	5.125

<r²>	170.406
(<r²>)^1/2	13.054

All results from a given calculation for NH2CH2CH2COOH (β–alanine)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂CH₂COOH (β–alanine)