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	-398.904195
Energy at 298.15K	-398.913919
HF Energy	-398.904195
Nuclear repulsion energy	320.601168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3550	8.93
2	A	3658	3516	22.39
3	A	3644	3503	45.76
4	A	3563	3425	4.84
5	A	3177	3054	21.11
6	A	3102	2982	16.54
7	A	3033	2916	58.37
8	A	1690	1624	180.09
9	A	1681	1616	98.50
10	A	1513	1455	6.73
11	A	1419	1364	13.49
12	A	1391	1337	4.53
13	A	1379	1326	11.43
14	A	1360	1307	40.80
15	A	1305	1255	18.25
16	A	1241	1193	23.13
17	A	1171	1126	19.00
18	A	1141	1097	11.60
19	A	1103	1060	237.78
20	A	1049	1009	45.86
21	A	1012	972	109.36
22	A	980	942	10.20
23	A	805	773	24.90
24	A	713	685	25.74
25	A	625	601	190.10
26	A	589	566	312.64
27	A	576	554	9.57
28	A	537	516	251.04
29	A	489	470	22.77
30	A	440	423	11.87
31	A	288	277	29.46
32	A	286	275	24.49
33	A	269	259	1.06
34	A	204	196	2.30
35	A	147	142	5.62
36	A	42	40	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	-0.553	0.014
O2	2.095	-0.378	-0.366
O3	0.387	-1.587	0.563
C4	-0.080	0.682	-0.310
C5	-1.526	0.467	0.190
O6	-2.157	-0.691	-0.390
N7	0.467	1.947	0.225
H8	2.669	-1.152	-0.172
H9	-0.114	0.759	-1.404
H10	-1.526	0.423	1.293
H11	-2.106	1.344	-0.107
H12	-1.775	-1.523	-0.045
H13	1.353	2.225	-0.198
H14	0.552	1.964	1.243

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3754	1.2369	1.5425	2.5327	2.9733	2.5288	1.9850	2.1306	2.8160	3.4597	2.7390	2.8429	2.8108
O2	1.3754		2.2903	2.4208	3.7603	4.2641	2.8994	0.9829	2.6926	4.0633	4.5476	4.0494	2.7115	3.2341
O3	1.2369	2.2903		2.4758	2.8317	2.8606	3.5511	2.4362	3.1022	2.8688	3.9052	2.2470	4.0054	3.6195
C4	1.5425	2.4208	2.4758		1.5450	2.4913	1.4782	3.3076	1.0971	2.1742	2.1404	2.7942	2.1086	2.1105
C5	2.5327	3.7603	2.8317	1.5450		1.4408	2.4829	4.5110	2.1491	1.1041	1.0918	2.0196	3.3958	2.7693
O6	2.9733	4.2641	2.8606	2.4913	1.4408		3.7716	4.8525	2.7028	2.1145	2.0551	0.9782	4.5675	4.1300
N7	2.5288	2.8994	3.5511	1.4782	2.4829	3.7716		3.8223	2.0977	2.7274	2.6634	4.1406	1.0206	1.0220
H8	1.9850	0.9829	2.4362	3.3076	4.5110	4.8525	3.8223		3.5935	4.7139	5.3877	4.4611	3.6242	4.0244
H9	2.1306	2.6926	3.1022	1.0971	2.1491	2.7028	2.0977	3.5935		3.0625	2.4474	3.1328	2.3985	2.9833
H10	2.8160	4.0633	2.8688	2.1742	1.1041	2.1145	2.7274	4.7139	3.0625		1.7731	2.3745	3.7100	2.5879
H11	3.4597	4.5476	3.9052	2.1404	1.0918	2.0551	2.6634	5.3877	2.4474	1.7731		2.8865	3.5707	3.0446
H12	2.7390	4.0494	2.2470	2.7942	2.0196	0.9782	4.1406	4.4611	3.1328	2.3745	2.8865		4.8845	4.3860
H13	2.8429	2.7115	4.0054	2.1086	3.3958	4.5675	1.0206	3.6242	2.3985	3.7100	3.5707	4.8845		1.6699
H14	2.8108	3.2341	3.6195	2.1105	2.7693	4.1300	1.0220	4.0244	2.9833	2.5879	3.0446	4.3860	1.6699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	113.601	C1	C4	C5	110.235
C1	C4	N7	113.670	C1	C4	H9	106.422
O2	C1	O3	122.413	O2	C1	C4	111.999
O3	C1	C4	125.583	C4	C5	O6	113.056
C4	C5	H10	109.186	C4	C5	H11	107.287
C4	N7	H13	113.844	C4	N7	H14	113.912
C5	C4	N7	110.413	C5	C4	H9	107.654
C5	O6	H12	111.776	O6	C5	H10	111.693
O6	C5	H11	107.676	N7	C4	H9	108.176
H10	C5	H11	107.699	H13	N7	H14	109.684

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3LYP/SDD

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	C	0.240
2	O	-0.446
3	O	-0.292
4	C	-0.128
5	C	-0.283
6	O	-0.485
7	N	-0.584
8	H	0.388
9	H	0.252
10	H	0.170
11	H	0.232
12	H	0.372
13	H	0.296
14	H	0.268

	x	y	z	Total
	3.344	1.026	1.001	3.638
CHELPG
AIM
ESP

	x	y	z
x	7.445	0.180	-0.361
y	0.180	7.722	-0.286
z	-0.361	-0.286	5.565

<r²>	221.129
(<r²>)^1/2	14.870

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)