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	-322.222767
Energy at 298.15K	-322.232650
Nuclear repulsion energy	250.103542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3484	18.13
2	A	3426	3393	5.28
3	A	3055	3025	1.46
4	A	3006	2977	10.50
5	A	2957	2928	2.59
6	A	2945	2916	29.88
7	A	2748	2722	1080.20
8	A	1822	1805	452.00
9	A	1569	1553	36.96
10	A	1513	1498	201.83
11	A	1434	1420	5.30
12	A	1381	1367	6.65
13	A	1355	1342	21.12
14	A	1316	1304	35.92
15	A	1268	1255	38.61
16	A	1252	1240	9.80
17	A	1219	1207	29.30
18	A	1116	1106	32.70
19	A	1105	1094	27.78
20	A	1073	1062	11.76
21	A	981	972	16.89
22	A	950	941	1.28
23	A	888	880	19.32
24	A	857	849	30.03
25	A	795	787	42.24
26	A	683	676	10.17
27	A	575	569	1.91
28	A	482	478	8.94
29	A	414	410	9.59
30	A	338	335	9.07
31	A	322	319	12.38
32	A	203	201	4.10
33	A	91	90	0.32

Atom	x (Å)	y (Å)	z (Å)
N1	1.854	0.566	0.160
C2	1.344	-0.697	-0.357
C3	0.001	-0.999	0.262
C4	-1.065	0.048	0.020
O5	-0.621	1.293	-0.073
O6	-2.233	-0.238	-0.062
H7	2.640	0.922	-0.385
H8	2.155	0.478	1.134
H9	2.036	-1.542	-0.195
H10	1.227	-0.583	-1.446
H11	-0.397	-1.955	-0.102
H12	0.110	-1.109	1.356
H13	0.401	1.270	0.041

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4569	2.4276	2.9684	2.5903	4.1708	1.0204	1.0226	2.1457	2.0719	3.3898	2.6978	1.6188
C2	1.4569		1.5098	2.5506	2.8116	3.6185	2.0739	2.0637	1.1039	1.1015	2.1632	2.1513	2.2172
C3	2.4276	1.5098		1.5136	2.3980	2.3815	3.3276	2.7534	2.1559	2.1433	1.0977	1.1053	2.3139
C4	2.9684	2.5506	1.5136		1.3251	1.2044	3.8284	3.4345	3.4923	2.7934	2.1150	2.1228	1.9087
O5	2.5903	2.8116	2.3980	1.3251		2.2226	3.2967	3.1348	3.8878	2.9698	3.2556	2.8893	1.0288
O6	4.1708	3.6185	2.3815	1.2044	2.2226		5.0190	4.6035	4.4657	3.7423	2.5138	2.8736	3.0362
H7	1.0204	2.0739	3.3276	3.8284	3.2967	5.0190		1.6546	2.5443	2.3210	4.1928	3.6820	2.3051
H8	1.0226	2.0637	2.7534	3.4345	3.1348	4.6035	1.6546		2.4210	2.9395	3.7361	2.5982	2.2130
H9	2.1457	1.1039	2.1559	3.4923	3.8878	4.4657	2.5443	2.4210		1.7718	2.4698	2.5110	3.2612
H10	2.0719	1.1015	2.1433	2.7934	2.9698	3.7423	2.3210	2.9395	1.7718		2.5151	3.0622	2.5147
H11	3.3898	2.1632	1.0977	2.1150	3.2556	2.5138	4.1928	3.7361	2.4698	2.5151		1.7604	3.3247
H12	2.6978	2.1513	1.1053	2.1228	2.8893	2.8736	3.6820	2.5982	2.5110	3.0622	1.7604		2.7338
H13	1.6188	2.2172	2.3139	1.9087	1.0288	3.0362	2.3051	2.2130	3.2612	2.5147	3.3247	2.7338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.818	N1	C2	H9	113.120
N1	C2	H10	107.347	C2	N1	H7	112.488
C2	N1	H8	111.472	C2	C3	C4	115.049
C2	C3	H11	111.133	C2	C3	H12	109.736
C3	C2	H9	110.177	C3	C2	H10	109.335
C3	C4	O5	115.137	C3	C4	O6	121.962
C4	C3	H11	107.106	C4	C3	H12	107.276
C4	O5	H13	107.699	O5	C4	O6	122.894
H7	N1	H8	108.167	H9	C2	H10	106.910
H11	C3	H12	106.089

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

using model chemistry: SVWN/cc-pVTZ

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	-0.275
2	C	-0.188
3	C	-0.297
4	C	0.200
5	O	-0.219
6	O	-0.262
7	H	0.163
8	H	0.151
9	H	0.120
10	H	0.144
11	H	0.133
12	H	0.140
13	H	0.191

	x	y	z	Total
	6.764	-1.178	0.582	6.890
CHELPG
AIM
ESP

	x	y	z
x	9.354	0.320	0.072
y	0.320	7.623	-0.034
z	0.072	-0.034	6.179

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/cc-pVTZ

States and conformations

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