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	-323.878914
Energy at 298.15K	-323.888736
HF Energy	-323.878914
Nuclear repulsion energy	247.220277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3578	3459	6.97
2	A	3498	3381	0.97
3	A	3277	3168	677.25
4	A	3109	3006	7.67
5	A	3069	2967	21.40
6	A	3019	2918	7.09
7	A	3005	2905	58.45
8	A	1833	1772	397.00
9	A	1654	1598	27.90
10	A	1517	1466	6.03
11	A	1479	1430	233.19
12	A	1467	1418	8.04
13	A	1416	1369	11.47
14	A	1368	1322	4.78
15	A	1314	1270	2.92
16	A	1293	1250	15.85
17	A	1235	1194	89.55
18	A	1149	1111	8.17
19	A	1068	1033	8.13
20	A	1018	984	6.07
21	A	977	944	69.05
22	A	948	916	26.01
23	A	911	880	17.57
24	A	858	829	52.91
25	A	810	783	18.47
26	A	697	674	9.54
27	A	574	555	2.41
28	A	491	475	8.54
29	A	402	389	11.36
30	A	323	312	8.09
31	A	280	270	7.88
32	A	199	192	4.83
33	A	86	84	0.53

Atom	x (Å)	y (Å)	z (Å)
N1	1.881	0.578	0.119
C2	1.348	-0.710	-0.358
C3	0.003	-1.003	0.311
C4	-1.079	0.039	0.033
O5	-0.638	1.302	-0.032
O6	-2.236	-0.244	-0.118
H7	2.644	0.905	-0.459
H8	2.227	0.504	1.068
H9	2.027	-1.553	-0.194
H10	1.204	-0.622	-1.436
H11	-0.385	-1.972	0.006
H12	0.144	-1.041	1.396
H13	0.336	1.310	0.079

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4733	2.4628	3.0100	2.6248	4.2045	1.0117	1.0131	2.1592	2.0771	3.4137	2.6961	1.7095
C2	1.4733		1.5307	2.5703	2.8457	3.6217	2.0735	2.0684	1.0948	1.0908	2.1750	2.1528	2.3009
C3	2.4628	1.5307		1.5281	2.4170	2.4021	3.3485	2.7914	2.1572	2.1539	1.0875	1.0948	2.3482
C4	3.0100	2.5703	1.5281		1.3393	1.2002	3.8546	3.4957	3.4979	2.7946	2.1284	2.1263	1.9024
O5	2.6248	2.8457	2.4170	1.3393		2.2255	3.3335	3.1709	3.9087	3.0110	3.2845	2.8530	0.9801
O6	4.2045	3.6217	2.4021	1.2002	2.2255		5.0251	4.6780	4.4594	3.7028	2.5349	2.9310	3.0113
H7	1.0117	2.0735	3.3485	3.8546	3.3335	5.0251		1.6328	2.5486	2.3151	4.2042	3.6714	2.4044
H8	1.0131	2.0684	2.7914	3.4957	3.1709	4.6780	1.6328		2.4211	2.9292	3.7527	2.6140	2.2811
H9	2.1592	1.0948	2.1572	3.4979	3.9087	4.4594	2.5486	2.4211		1.7567	2.4562	2.5166	3.3360
H10	2.0771	1.0908	2.1539	2.7946	3.0110	3.7028	2.3151	2.9292	1.7567		2.5356	3.0524	2.6038
H11	3.4137	2.1750	1.0875	2.1284	3.2845	2.5349	4.2042	3.7527	2.4562	2.5356		1.7546	3.3612
H12	2.6961	2.1528	1.0948	2.1263	2.8530	2.9310	3.6714	2.6140	2.5166	3.0524	1.7546		2.7011
H13	1.7095	2.3009	2.3482	1.9024	0.9801	3.0113	2.4044	2.2811	3.3360	2.6038	3.3612	2.7011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.117	N1	C2	H9	113.624
N1	C2	H10	107.262	C2	N1	H7	111.756
C2	N1	H8	111.241	C2	C3	C4	114.348
C2	C3	H11	111.212	C2	C3	H12	109.031
C3	C2	H9	109.375	C3	C2	H10	109.348
C3	C4	O5	114.745	C3	C4	O6	122.945
C4	C3	H11	107.736	C4	C3	H12	107.165
C4	O5	H13	109.231	O5	C4	O6	122.310
H7	N1	H8	107.494	H9	C2	H10	106.982
H11	C3	H12	107.028

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

using model chemistry: B3LYPultrafine/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	-0.317
2	C	-0.111
3	C	-0.219
4	C	0.281
5	O	-0.262
6	O	-0.300
7	H	0.148
8	H	0.138
9	H	0.097
10	H	0.114
11	H	0.116
12	H	0.108
13	H	0.207

	x	y	z	Total
	6.366	-1.182	0.558	6.499
CHELPG
AIM
ESP

	x	y	z
x	8.985	0.366	0.100
y	0.366	7.420	-0.008
z	0.100	-0.008	6.001

<r²>	172.637
(<r²>)^1/2	13.139

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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