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	-61.471652
Energy at 298.15K	-61.481239
Nuclear repulsion energy	139.093011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3964	3573	185.34
2	A	3911	3526	13.97
3	A	3790	3416	6.81
4	A	3336	3007	30.36
5	A	3303	2977	81.52
6	A	3277	2954	13.45
7	A	3219	2901	38.98
8	A	1895	1708	313.70
9	A	1837	1656	78.64
10	A	1637	1476	10.06
11	A	1635	1474	6.79
12	A	1562	1408	6.84
13	A	1498	1350	22.38
14	A	1476	1331	53.01
15	A	1430	1289	370.22
16	A	1367	1233	94.49
17	A	1301	1173	19.56
18	A	1240	1117	17.42
19	A	1152	1039	44.51
20	A	1098	990	1.33
21	A	1010	910	44.77
22	A	887	799	163.23
23	A	844	760	67.71
24	A	791	713	244.22
25	A	777	701	11.00
26	A	654	590	14.85
27	A	566	510	8.00
28	A	409	369	0.84
29	A	347	313	12.93
30	A	294	265	18.60
31	A	269	242	3.21
32	A	245	221	2.48
33	A	53	48	1.34

Atom	x (Å)	y (Å)	z (Å)
N1	-1.283	1.141	-0.288
C2	-1.281	-1.216	0.509
C3	-0.633	-0.175	-0.434
C4	0.868	-0.055	-0.092
O5	1.228	1.061	0.590
O6	1.680	-0.917	-0.391
H7	-2.166	1.132	0.185
H8	-1.310	1.705	-1.117
H9	-0.752	-2.162	0.446
H10	-1.253	-0.872	1.542
H11	-0.685	-0.544	-1.455
H12	-2.320	-1.380	0.224
H13	0.488	1.667	0.700

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.4877	1.4749	2.4685	2.6607	3.6084	1.0021	1.0031	3.4244	2.7203	2.1350	2.7730	2.0948
C2	2.4877		1.5466	2.5153	3.3892	3.1089	2.5299	3.3430	1.0857	1.0901	2.1591	1.0891	3.3882
C3	1.4749	1.5466		1.5440	2.4576	2.4291	2.1077	2.1121	2.1759	2.1852	1.0864	2.1746	2.4368
C4	2.4685	2.5153	1.5440		1.3568	1.2211	3.2696	2.9821	2.7109	2.7988	2.1226	3.4662	1.9336
O5	2.6607	3.3892	2.4576	1.3568		2.2537	3.4186	3.1255	3.7848	3.2852	3.2271	4.3214	0.9628
O6	3.6084	3.1089	2.4291	1.2211	2.2537		4.3954	4.0426	2.8567	3.5124	2.6191	4.0728	3.0478
H7	1.0021	2.5299	2.1077	3.2696	3.4186	4.3954		1.6599	3.5939	2.5866	2.7736	2.5164	2.7560
H8	1.0031	3.3430	2.1121	2.9821	3.1255	4.0426	1.6599		4.2079	3.7031	2.3592	3.5117	2.5564
H9	3.4244	1.0857	2.1759	2.7109	3.7848	2.8567	3.5939	4.2079		1.7657	2.4966	1.7664	4.0326
H10	2.7203	1.0901	2.1852	2.7988	3.2852	3.5124	2.5866	3.7031	1.7657		3.0679	1.7706	3.1912
H11	2.1350	2.1591	1.0864	2.1226	3.2271	2.6191	2.7736	2.3592	2.4966	3.0679		2.4880	3.3027
H12	2.7730	1.0891	2.1746	3.4662	4.3214	4.0728	2.5164	3.5117	1.7664	1.7706	2.4880		4.1704
H13	2.0948	3.3882	2.4368	1.9336	0.9628	3.0478	2.7560	2.5564	4.0326	3.1912	3.3027	4.1704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	110.817	N1	C3	C4	109.684
N1	C3	H11	112.041	C2	C3	C4	108.947
C2	C3	H11	108.915	C3	N1	H7	115.290
C3	N1	H8	115.616	C3	C2	H9	110.274
C3	C2	H10	110.750	C3	C2	H12	109.966
C3	C4	O5	115.671	C3	C4	O6	122.494
C4	C3	H11	106.295	C4	O5	H13	111.817
O5	C4	O6	121.821	H7	N1	H8	111.756
H9	C2	H10	108.491	H9	C2	H12	108.624
H10	C2	H12	108.681

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

using model chemistry: HF/CEP-31G

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	-0.760
2	C	-0.365
3	C	0.086
4	C	0.091
5	O	-0.453
6	O	-0.233
7	H	0.309
8	H	0.307
9	H	0.166
10	H	0.112
11	H	0.155
12	H	0.134
13	H	0.449

	x	y	z	Total
	-6.550	1.751	-0.576	6.805
CHELPG
AIM
ESP

	x	y	z
x	6.168	-0.601	-0.363
y	-0.601	6.427	0.253
z	-0.363	0.253	5.009

<r²>	136.620
(<r²>)^1/2	11.688

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

using model chemistry: HF/CEP-31G

States and conformations

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