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	-323.672219
Energy at 298.15K	-323.681444
Nuclear repulsion energy	246.662966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3494	3475	8.11
2	A	3402	3384	0.14
3	A	3231	3214	305.76
4	A	3065	3049	7.26
5	A	3032	3015	29.66
6	A	2975	2959	16.94
7	A	2966	2950	14.49
8	A	1755	1745	311.96
9	A	1616	1607	31.91
10	A	1469	1461	10.08
11	A	1458	1451	3.46
12	A	1374	1366	63.39
13	A	1368	1361	282.97
14	A	1342	1335	18.40
15	A	1267	1261	6.21
16	A	1191	1184	7.76
17	A	1153	1147	31.80
18	A	1093	1087	13.75
19	A	1029	1024	43.26
20	A	988	983	1.76
21	A	911	906	63.37
22	A	889	884	65.39
23	A	818	814	93.24
24	A	763	759	4.51
25	A	699	695	7.24
26	A	548	545	3.10
27	A	503	501	1.30
28	A	394	392	3.95
29	A	338	336	11.15
30	A	276	274	14.16
31	A	260	259	14.46
32	A	227	226	0.30
33	A	53	53	0.96

Atom	x (Å)	y (Å)	z (Å)
N1	1.131	1.328	0.026
C2	1.446	-1.197	-0.262
C3	0.652	-0.042	0.384
C4	-0.873	-0.144	0.059
O5	-1.452	1.052	-0.234
O6	-1.498	-1.194	0.096
H7	1.605	1.327	-0.884
H8	1.793	1.695	0.715
H9	0.994	-2.164	0.001
H10	1.436	-1.109	-1.362
H11	0.714	-0.133	1.483
H12	2.492	-1.185	0.082
H13	-0.694	1.708	-0.195

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5606	1.4950	2.4868	2.6107	3.6442	1.0259	1.0234	3.4948	2.8207	2.1053	2.8585	1.8771
C2	2.5606		1.5431	2.5673	3.6685	2.9658	2.6048	3.0720	1.0993	1.1035	2.1707	1.1017	3.6084
C3	1.4950	1.5431		1.5629	2.4509	2.4565	2.0959	2.1042	2.1833	2.1912	1.1044	2.1876	2.2823
C4	2.4868	2.5673	1.5629		1.3606	1.2231	3.0327	3.3042	2.7517	2.8782	2.1326	3.5234	1.8773
O5	2.6107	3.6685	2.4509	1.3606		2.2714	3.1378	3.4411	4.0476	3.7796	3.0075	4.5459	1.0029
O6	3.6442	2.9658	2.4565	1.2231	2.2714		4.1174	4.4228	2.6758	3.2778	2.8186	3.9909	3.0256
H7	1.0259	2.6048	2.0959	3.0327	3.1378	4.1174		1.6513	3.6534	2.4885	2.9208	2.8339	2.4303
H8	1.0234	3.0720	2.1042	3.3042	3.4411	4.4228	1.6513		4.0051	3.5073	2.2573	3.0307	2.6478
H9	3.4948	1.0993	2.1833	2.7517	4.0476	2.6758	3.6534	4.0051		1.7790	2.5301	1.7921	4.2282
H10	2.8207	1.1035	2.1912	2.8782	3.7796	3.2778	2.4885	3.5073	1.7790		3.0931	1.7901	3.7193
H11	2.1053	2.1707	1.1044	2.1326	3.0075	2.8186	2.9208	2.2573	2.5301	3.0931		2.4969	2.8612
H12	2.8585	1.1017	2.1876	3.5234	4.5459	3.9909	2.8339	3.0307	1.7921	1.7901	2.4969		4.3125
H13	1.8771	3.6084	2.2823	1.8773	1.0029	3.0256	2.4303	2.6478	4.2282	3.7193	2.8612	4.3125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	114.872	N1	C3	C4	108.806
N1	C3	H11	107.223	C2	C3	C4	111.489
C2	C3	H11	109.027	C3	N1	H7	111.122
C3	N1	H8	111.984	C3	C2	H9	110.302
C3	C2	H10	110.677	C3	C2	H12	110.500
C3	C4	O5	113.754	C3	C4	O6	123.238
C4	C3	H11	104.865	C4	O5	H13	104.152
O5	C4	O6	122.984	H7	N1	H8	107.367
H9	C2	H10	107.728	H9	C2	H12	109.024
H10	C2	H12	108.538

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

using model chemistry: BLYP/6-31+G**

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	-0.677
2	C	-0.521
3	C	-0.019
4	C	0.442
5	O	-0.411
6	O	-0.438
7	H	0.299
8	H	0.297
9	H	0.188
10	H	0.150
11	H	0.163
12	H	0.147
13	H	0.380

	x	y	z	Total
	5.306	1.936	0.391	5.662
CHELPG
AIM
ESP

	x	y	z
x	8.924	0.229	0.103
y	0.229	9.154	-0.126
z	0.103	-0.126	6.456

<r²>	168.012
(<r²>)^1/2	12.962

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

using model chemistry: BLYP/6-31+G**

States and conformations

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