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	-322.001244
Energy at 298.15K	-322.010965
HF Energy	-322.001244
Nuclear repulsion energy	252.123621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4019	3636	198.35
2	A	3815	3451	13.58
3	A	3729	3373	5.60
4	A	3269	2957	13.23
5	A	3220	2913	41.97
6	A	3178	2875	14.71
7	A	3163	2861	20.10
8	A	2009	1817	399.88
9	A	1797	1625	36.60
10	A	1617	1463	13.05
11	A	1607	1453	2.46
12	A	1541	1394	64.55
13	A	1533	1386	176.59
14	A	1506	1362	193.94
15	A	1440	1303	79.52
16	A	1334	1207	14.08
17	A	1319	1193	3.70
18	A	1248	1129	15.13
19	A	1177	1065	56.28
20	A	1098	993	0.83
21	A	1011	914	34.30
22	A	943	853	105.60
23	A	880	796	5.27
24	A	811	733	9.45
25	A	786	711	119.55
26	A	600	543	10.16
27	A	570	516	2.14
28	A	439	398	6.39
29	A	378	342	9.69
30	A	300	271	17.61
31	A	285	258	14.38
32	A	247	223	1.10
33	A	61	55	1.40

Atom	x (Å)	y (Å)	z (Å)
N1	1.073	1.353	-0.047
C2	1.477	-1.122	-0.184
C3	0.638	0.025	0.366
C4	-0.848	-0.172	0.049
O5	-1.534	0.939	-0.134
O6	-1.357	-1.235	0.012
H7	1.389	1.360	-0.994
H8	1.817	1.691	0.523
H9	1.103	-2.073	0.164
H10	1.452	-1.129	-1.268
H11	0.680	0.000	1.450
H12	2.507	-1.010	0.133
H13	-0.939	1.676	-0.100

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5119	1.4574	2.4542	2.6414	3.5505	0.9988	0.9962	3.4325	2.7923	2.0558	2.7704	2.0379
C2	2.5119		1.5237	2.5227	3.6495	2.8429	2.6120	2.9208	1.0793	1.0847	2.1366	1.0833	3.6976
C3	1.4574	1.5237		1.5322	2.4094	2.3859	2.0483	2.0472	2.1578	2.1597	1.0851	2.1489	2.3301
C4	2.4542	2.5227	1.5322		1.3181	1.1796	2.9046	3.2855	2.7263	2.8181	2.0799	3.4592	1.8556
O5	2.6414	3.6495	2.4094	1.3181		2.1860	3.0764	3.4967	4.0139	3.8055	2.8795	4.4947	0.9484
O6	3.5505	2.8429	2.3859	1.1796	2.1860		3.9096	4.3469	2.6026	3.0888	2.7821	3.8722	2.9430
H7	0.9988	2.6120	2.0483	2.9046	3.0764	3.9096		1.6110	3.6336	2.5043	2.8855	2.8524	2.5136
H8	0.9962	2.9208	2.0472	3.2855	3.4967	4.3469	1.6110		3.8480	3.3610	2.2388	2.8156	2.8248
H9	3.4325	1.0793	2.1578	2.7263	4.0139	2.6026	3.6336	3.8480		1.7504	2.4758	1.7613	4.2765
H10	2.7923	1.0847	2.1597	2.8181	3.8055	3.0888	2.5043	3.3610	1.7504		3.0431	1.7581	3.8662
H11	2.0558	2.1366	1.0851	2.0799	2.8795	2.7821	2.8855	2.2388	2.4758	3.0431		2.4687	2.7981
H12	2.7704	1.0833	2.1489	3.4592	4.4947	3.8722	2.8524	2.8156	1.7613	1.7581	2.4687		4.3751
H13	2.0379	3.6976	2.3301	1.8556	0.9484	2.9430	2.5136	2.8248	4.2765	3.8662	2.7981	4.3751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.813	N1	C3	C4	110.329
N1	C3	H11	106.998	C2	C3	C4	111.280
C2	C3	H11	108.808	C3	N1	H7	111.645
C3	N1	H8	111.717	C3	C2	H9	110.832
C3	C2	H10	110.659	C3	C2	H12	109.881
C3	C4	O5	115.207	C3	C4	O6	122.707
C4	C3	H11	103.938	C4	O5	H13	108.822
O5	C4	O6	122.043	H7	N1	H8	107.709
H9	C2	H10	107.973	H9	C2	H12	109.058
H10	C2	H12	108.372

All results from a given calculation for CH₃CH(NH₂)COOH (Alanine)

using model chemistry: HF/daug-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	-0.315
2	C	-1.113
3	C	0.635
4	C	1.347
5	O	-0.942
6	O	-1.295
7	H	-0.009
8	H	0.049
9	H	0.119
10	H	0.465
11	H	0.486
12	H	0.528
13	H	0.045

	x	y	z	Total
	4.795	2.430	0.315	5.385
CHELPG
AIM
ESP

	x	y	z
x	7.644	0.165	0.029
y	0.165	8.042	-0.014
z	0.029	-0.014	6.058

<r²>	161.006
(<r²>)^1/2	12.689

All results from a given calculation for CH3CH(NH2)COOH (Alanine)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(NH₂)COOH (Alanine)