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	-398.616703
Energy at 298.15K	-398.626848
HF Energy	-398.237651
Nuclear repulsion energy	325.400613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3587	87.09
2	A	3725	3570	95.34
3	A	3578	3429	2.73
4	A	3494	3349	0.59
5	A	3139	3009	24.57
6	A	3066	2939	13.69
7	A	2986	2862	68.68
8	A	1794	1720	223.26
9	A	1666	1597	27.90
10	A	1504	1441	1.84
11	A	1462	1401	52.72
12	A	1397	1339	14.45
13	A	1392	1334	36.15
14	A	1386	1328	40.63
15	A	1328	1273	10.08
16	A	1243	1192	4.21
17	A	1213	1163	24.05
18	A	1193	1143	177.47
19	A	1161	1113	34.10
20	A	1114	1068	100.21
21	A	1043	999	44.57
22	A	1005	964	2.71
23	A	922	884	160.68
24	A	817	783	22.43
25	A	744	713	33.75
26	A	655	628	83.22
27	A	588	564	144.85
28	A	567	543	24.96
29	A	541	518	36.62
30	A	425	407	6.94
31	A	321	308	4.98
32	A	310	297	10.95
33	A	254	243	21.83
34	A	231	221	10.95
35	A	170	163	2.02
36	A	37	36	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.776	-0.548	0.001
O2	2.060	-0.346	-0.356
O3	0.389	-1.567	0.538
C4	-0.087	0.677	-0.311
C5	-1.513	0.449	0.195
O6	-2.113	-0.686	-0.383
N7	0.448	1.924	0.224
H8	2.544	-1.152	-0.114
H9	-0.126	0.763	-1.409
H10	-1.491	0.391	1.301
H11	-2.113	1.326	-0.082
H12	-1.638	-1.446	-0.021
H13	1.359	2.124	-0.182
H14	0.581	1.847	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3483	1.2149	1.5297	2.5036	2.9170	2.5033	1.8725	2.1257	2.7769	3.4437	2.5757	2.7406	2.6990
O2	1.3483		2.2542	2.3783	3.7015	4.1867	2.8438	0.9713	2.6678	3.9877	4.5035	3.8731	2.5728	3.0842
O3	1.2149	2.2542		2.4453	2.7923	2.8074	3.5055	2.2892	3.0793	2.8202	3.8743	2.1062	3.8833	3.4888
C4	1.5297	2.3783	2.4453		1.5303	2.4426	1.4587	3.2102	1.1025	2.1570	2.1396	2.6451	2.0500	2.0480
C5	2.5036	3.7015	2.7923	1.5303		1.4077	2.4541	4.3725	2.1441	1.1077	1.0982	1.9110	3.3465	2.7231
O6	2.9170	4.1867	2.8074	2.4426	1.4077		3.7064	4.6876	2.6645	2.0936	2.0342	0.9663	4.4711	4.0348
N7	2.5033	2.8438	3.5055	1.4587	2.4541	3.7064		3.7382	2.0845	2.6964	2.6473	3.9710	1.0176	1.0193
H8	1.8725	0.9713	2.2892	3.2102	4.3725	4.6876	3.7382		3.5317	4.5466	5.2752	4.1936	3.4845	3.8287
H9	2.1257	2.6678	3.0793	1.1025	2.1441	2.6645	2.0845	3.5317		3.0576	2.4547	3.0156	2.3590	2.9409
H10	2.7769	3.9877	2.8202	2.1570	1.1077	2.0936	2.6964	4.5466	3.0576		1.7814	2.2681	3.6508	2.5337
H11	3.4437	4.5035	3.8743	2.1396	1.0982	2.0342	2.6473	5.2752	2.4547	1.7814		2.8127	3.5641	3.0424
H12	2.5757	3.8731	2.1062	2.6451	1.9110	0.9663	3.9710	4.1936	3.0156	2.2681	2.8127		4.6642	4.1637
H13	2.7406	2.5728	3.8833	2.0500	3.3465	4.4711	1.0176	3.4845	2.3590	3.6508	3.5641	4.6642		1.6370
H14	2.6990	3.0842	3.4888	2.0480	2.7231	4.0348	1.0193	3.8287	2.9409	2.5337	3.0424	4.1637	1.6370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.528	C1	C4	C5	109.800
C1	C4	N7	113.767	C1	C4	H9	106.595
O2	C1	O3	123.067	O2	C1	C4	111.302
O3	C1	C4	125.595	C4	C5	O6	112.413
C4	C5	H10	108.647	C4	C5	H11	107.842
C4	N7	H13	110.483	C4	N7	H14	110.212
C5	C4	N7	110.350	C5	C4	H9	107.943
C5	O6	H12	105.710	O6	C5	H10	112.126
O6	C5	H11	107.899	N7	C4	H9	108.147
H10	C5	H11	107.719	H13	N7	H14	106.961

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)