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	-323.385044
Energy at 298.15K	-323.394055
Nuclear repulsion energy	248.497831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3630	34.58
2	A	3509	3472	8.90
3	A	3404	3369	16.68
4	A	3078	3046	9.78
5	A	3041	3009	23.34
6	A	2956	2925	29.44
7	A	2844	2815	44.10
8	A	1806	1788	191.92
9	A	1582	1566	49.74
10	A	1453	1438	11.08
11	A	1434	1419	12.25
12	A	1357	1343	3.91
13	A	1346	1332	28.19
14	A	1300	1287	11.66
15	A	1267	1254	308.10
16	A	1192	1180	2.86
17	A	1153	1141	3.03
18	A	1126	1114	16.34
19	A	1073	1062	9.93
20	A	990	980	1.45
21	A	914	905	16.81
22	A	850	841	127.19
23	A	777	769	11.65
24	A	701	693	2.78
25	A	568	562	13.83
26	A	513	507	61.44
27	A	475	471	4.82
28	A	404	400	10.62
29	A	329	326	4.47
30	A	286	283	14.72
31	A	227	225	27.26
32	A	212	210	7.55
33	A	51	50	5.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.417	1.215	-0.042
O2	1.554	1.027	0.074
H3	0.947	1.771	0.245
C4	0.830	-0.124	0.034
O5	1.374	-1.178	-0.211
C6	-0.669	-0.002	0.365
H7	-0.693	0.124	1.474
C8	-1.339	1.237	-0.261
H9	-0.959	2.193	0.146
H10	-1.218	1.233	-1.355
H11	-2.063	-1.492	0.564
H12	-0.627	-1.965	-0.101
N13	-1.332	-1.220	-0.094

	H1	O2	H3	C4	O5	C6	H7	C8	H9	H10	H11	H12	N13
H1		3.9769	3.4215	3.5134	4.4869	2.1685	2.5417	1.1011	1.7660	1.7788	2.7967	3.6497	2.6664
O2	3.9769		0.9751	1.3596	2.2310	2.4663	2.7969	2.9189	2.7707	3.1248	4.4349	3.7058	3.6611
H3	3.4215	0.9751		1.9094	3.0146	2.4012	2.6286	2.4006	1.9542	2.7450	4.4506	4.0677	3.7751
C4	3.5134	1.3596	1.9094		1.2120	1.5401	2.1102	2.5772	2.9290	2.8224	3.2445	2.3516	2.4278
O5	4.4869	2.2310	3.0146	1.2120		2.4271	2.9678	3.6325	4.1153	3.7204	3.5377	2.1523	2.7090
C6	2.1685	2.4663	2.4012	1.5401	2.4271		1.1162	1.5411	2.2245	2.1873	2.0507	2.0179	1.4611
H7	2.5417	2.7969	2.6286	2.1102	2.9678	1.1162		2.1601	2.4726	3.0836	2.3059	2.6166	2.1620
C8	1.1011	2.9189	2.4006	2.5772	3.6325	1.5411	2.1601		1.1062	1.1006	2.9420	3.2838	2.4627
H9	1.7660	2.7707	1.9542	2.9290	4.1153	2.2245	2.4726	1.1062		1.8007	3.8697	4.1781	3.4417
H10	1.7788	3.1248	2.7450	2.8224	3.7204	2.1873	3.0836	1.1006	1.8007		3.4388	3.4851	2.7603
H11	2.7967	4.4349	4.4506	3.2445	3.5377	2.0507	2.3059	2.9420	3.8697	3.4388		1.6524	1.0212
H12	3.6497	3.7058	4.0677	2.3516	2.1523	2.0179	2.6166	3.2838	4.1781	3.4851	1.6524		1.0258
N13	2.6664	3.6611	3.7751	2.4278	2.7090	1.4611	2.1620	2.4627	3.4417	2.7603	1.0212	1.0258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	118.254	N1	C3	C4	76.687
N1	C3	H11	38.926	C2	C3	C4	42.436
C2	C3	H11	82.787	C3	N1	H7	49.666
C3	N1	H8	18.240	C3	C2	H9	27.134
C3	C2	H10	58.540	C3	C2	H12	104.940
C3	C4	O5	149.142	C3	C4	O6	87.547
C4	C3	H11	40.484	C4	O5	H13	63.664
O5	C4	O6	123.311	H7	N1	H8	57.511
H9	C2	H10	34.917	H9	C2	H12	78.901
H10	C2	H12	60.652

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	H	0.145
2	O	-0.339
3	H	0.296
4	C	0.418
5	O	-0.298
6	C	-0.136
7	H	0.108
8	C	-0.426
9	H	0.113
10	H	0.157
11	H	0.233
12	H	0.248
13	N	-0.518

	x	y	z	Total
	-2.413	2.236	1.816	3.757
CHELPG
AIM
ESP

	x	y	z
x	7.607	-0.059	-0.204
y	-0.059	8.290	0.239
z	-0.204	0.239	5.451

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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