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	-323.874554
Energy at 298.15K	-323.884016
HF Energy	-323.874554
Nuclear repulsion energy	249.715498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3468	9.33
2	A	3506	3385	0.50
3	A	3445	3326	282.85
4	A	3134	3025	6.44
5	A	3099	2991	27.14
6	A	3046	2940	14.88
7	A	3035	2930	10.92
8	A	1838	1775	316.76
9	A	1664	1606	38.08
10	A	1504	1452	11.39
11	A	1495	1444	3.41
12	A	1417	1368	154.11
13	A	1414	1365	237.15
14	A	1393	1345	8.45
15	A	1315	1270	7.89
16	A	1234	1191	8.59
17	A	1208	1166	24.25
18	A	1145	1105	12.98
19	A	1077	1040	46.24
20	A	1022	986	0.82
21	A	938	906	42.18
22	A	886	856	79.07
23	A	847	818	115.10
24	A	802	774	6.57
25	A	738	712	9.36
26	A	567	547	4.51
27	A	530	512	1.21
28	A	408	394	4.48
29	A	357	345	12.43
30	A	286	276	13.77
31	A	277	267	14.29
32	A	233	225	0.29
33	A	61	59	0.96

Atom	x (Å)	y (Å)	z (Å)
N1	1.062	1.361	-0.042
C2	1.486	-1.140	-0.187
C3	0.646	0.011	0.369
C4	-0.855	-0.176	0.057
O5	-1.509	0.975	-0.133
O6	-1.394	-1.247	0.007
H7	1.338	1.381	-1.018
H8	1.843	1.703	0.504
H9	1.109	-2.100	0.162
H10	1.453	-1.147	-1.279
H11	0.698	-0.011	1.463
H12	2.527	-1.032	0.126
H13	-0.842	1.687	-0.100

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5408	1.4721	2.4595	2.6019	3.5837	1.0149	1.0121	3.4671	2.8239	2.0689	2.8108	1.9330
C2	2.5408		1.5293	2.5433	3.6671	2.8891	2.6590	2.9475	1.0887	1.0928	2.1490	1.0917	3.6631
C3	1.4721	1.5293		1.5440	2.4138	2.4241	2.0699	2.0776	2.1703	2.1701	1.0950	2.1641	2.2901
C4	2.4595	2.5433	1.5440		1.3379	1.2005	2.8967	3.3180	2.7511	2.8382	2.1006	3.4887	1.8697
O5	2.6019	3.6671	2.4138	1.3379		2.2299	3.0088	3.4888	4.0494	3.8199	2.8963	4.5147	0.9759
O6	3.5837	2.8891	2.4241	1.2005	2.2299		3.9276	4.4083	2.6494	3.1260	2.8329	3.9286	2.9877
H7	1.0149	2.6590	2.0699	2.8967	3.0088	3.9276		1.6364	3.6830	2.5445	2.9166	2.9241	2.3849
H8	1.0121	2.9475	2.0776	3.3180	3.4888	4.4083	1.6364		3.8880	3.3848	2.2736	2.8449	2.7522
H9	3.4671	1.0887	2.1703	2.7511	4.0494	2.6494	3.6830	3.8880		1.7617	2.4947	1.7744	4.2678
H10	2.8239	1.0928	2.1701	2.8382	3.8199	3.1260	2.5445	3.3848	1.7617		3.0628	1.7722	3.8326
H11	2.0689	2.1490	1.0950	2.1006	2.8963	2.8329	2.9166	2.2736	2.4947	3.0628		2.4849	2.7743
H12	2.8108	1.0917	2.1641	3.4887	4.5147	3.9286	2.9241	2.8449	1.7744	1.7722	2.4849		4.3350
H13	1.9330	3.6631	2.2901	1.8697	0.9759	2.9877	2.3849	2.7522	4.2678	3.8326	2.7743	4.3350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.658	N1	C3	C4	109.241
N1	C3	H11	106.477	C2	C3	C4	111.692
C2	C3	H11	108.817	C3	N1	H7	111.340
C3	N1	H8	112.184	C3	C2	H9	110.866
C3	C2	H10	110.605	C3	C2	H12	110.195
C3	C4	O5	113.577	C3	C4	O6	123.590
C4	C3	H11	104.201	C4	O5	H13	106.772
O5	C4	O6	122.826	H7	N1	H8	107.663
H9	C2	H10	107.722	H9	C2	H12	108.938
H10	C2	H12	108.438

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

using model chemistry: B3LYP/TZVP

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	-0.515
2	C	-0.366
3	C	-0.099
4	C	0.246
5	O	-0.256
6	O	-0.316
7	H	0.224
8	H	0.230
9	H	0.159
10	H	0.114
11	H	0.163
12	H	0.122
13	H	0.295

	x	y	z	Total
	5.189	2.089	0.365	5.605
CHELPG
AIM
ESP

	x	y	z
x	7.897	0.200	0.087
y	0.200	8.271	-0.104
z	0.087	-0.104	5.990

<r²>	163.056
(<r²>)^1/2	12.769

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

using model chemistry: B3LYP/TZVP

States and conformations

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