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	-396.309196
Energy at 298.15K	-396.319303
HF Energy	-396.309196
Nuclear repulsion energy	325.208488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3428	3.51
2	A	3536	3396	31.98
3	A	3470	3332	0.75
4	A	3413	3278	103.55
5	A	3161	3036	21.22
6	A	3094	2972	5.70
7	A	2988	2869	68.82
8	A	1755	1686	159.09
9	A	1732	1664	22.29
10	A	1572	1509	0.98
11	A	1490	1431	91.78
12	A	1413	1357	22.46
13	A	1402	1347	36.92
14	A	1395	1340	13.92
15	A	1347	1293	10.57
16	A	1260	1210	15.97
17	A	1211	1163	3.56
18	A	1175	1128	19.56
19	A	1142	1097	208.16
20	A	1066	1024	81.18
21	A	1045	1003	54.27
22	A	984	945	8.41
23	A	815	782	35.01
24	A	738	709	70.72
25	A	727	698	263.37
26	A	686	659	158.06
27	A	660	634	163.41
28	A	568	545	3.23
29	A	541	520	60.97
30	A	412	396	10.12
31	A	315	303	3.30
32	A	292	281	8.72
33	A	254	244	4.71
34	A	225	217	53.08
35	A	172	166	1.38
36	A	55	53	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.713	-0.581	0.003
O2	2.029	-0.460	-0.328
O3	0.231	-1.580	0.525
C4	-0.045	0.695	-0.324
C5	-1.468	0.535	0.193
O6	-2.100	-0.614	-0.378
N7	0.575	1.908	0.216
H8	2.527	-1.285	-0.104
H9	-0.080	0.777	-1.417
H10	-1.423	0.497	1.295
H11	-2.027	1.429	-0.090
H12	-1.650	-1.411	-0.013
H13	1.484	2.101	-0.210
H14	0.670	1.874	1.235

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3621	1.2259	1.5191	2.4568	2.8387	2.5018	1.9495	2.1190	2.7183	3.3987	2.5047	2.7984	2.7465
O2	1.3621		2.2827	2.3735	3.6727	4.1319	2.8320	0.9895	2.6771	3.9320	4.4801	3.8127	2.6213	3.1201
O3	1.2259	2.2827		2.4438	2.7331	2.6805	3.5187	2.3987	3.0702	2.7641	3.8117	1.9641	3.9571	3.5533
C4	1.5191	2.3735	2.4438		1.5228	2.4369	1.4660	3.2535	1.0965	2.1355	2.1264	2.6664	2.0804	2.0817
C5	2.4568	3.6727	2.7331	1.5228		1.4297	2.4618	4.4004	2.1396	1.1034	1.0916	1.9655	3.3660	2.7297
O6	2.8387	4.1319	2.6805	2.4369	1.4297		3.7239	4.6839	2.6634	2.1189	2.0636	0.9861	4.4992	4.0575
N7	2.5018	2.8320	3.5187	1.4660	2.4618	3.7239		3.7569	2.0921	2.6733	2.6631	4.0029	1.0223	1.0237
H8	1.9495	0.9895	2.3987	3.2535	4.4004	4.6839	3.7569		3.5747	4.5535	5.3014	4.1803	3.5450	3.9014
H9	2.1190	2.6771	3.0702	1.0965	2.1396	2.6634	2.0921	3.5747		3.0392	2.4441	3.0376	2.3787	2.9665
H10	2.7183	3.9320	2.7641	2.1355	1.1034	2.1189	2.6733	4.5535	3.0392		1.7756	2.3243	3.6451	2.5063
H11	3.3987	4.4801	3.8117	2.1264	1.0916	2.0636	2.6631	5.3014	2.4441	1.7756		2.8660	3.5766	3.0379
H12	2.5047	3.8127	1.9641	2.6664	1.9655	0.9861	4.0029	4.1803	3.0376	2.3243	2.8660		4.7115	4.2113
H13	2.7984	2.6213	3.9571	2.0804	3.3660	4.4992	1.0223	3.5450	2.3787	3.6451	3.5766	4.7115		1.6734
H14	2.7465	3.1201	3.5533	2.0817	2.7297	4.0575	1.0237	3.9014	2.9665	2.5063	3.0379	4.2113	1.6734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	111.001	C1	C4	C5	107.734
C1	C4	N7	113.870	C1	C4	H9	107.113
O2	C1	O3	123.689	O2	C1	C4	110.814
O3	C1	C4	125.473	C4	C5	O6	111.207
C4	C5	H10	107.736	C4	C5	H11	107.704
C4	N7	H13	112.230	C4	N7	H14	112.249
C5	C4	N7	110.892	C5	C4	H9	108.444
C5	O6	H12	107.472	O6	C5	H10	112.906
O6	C5	H11	109.129	N7	C4	H9	108.601
H10	C5	H11	107.979	H13	N7	H14	109.740

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBE1PBE/3-21G

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	0.682
2	O	-0.574
3	O	-0.510
4	C	-0.264
5	C	-0.141
6	O	-0.590
7	N	-0.686
8	H	0.388
9	H	0.296
10	H	0.186
11	H	0.255
12	H	0.364
13	H	0.303
14	H	0.291

	x	y	z	Total
	4.153	0.051	0.755	4.221
CHELPG
AIM
ESP

	x	y	z
x	7.191	0.234	0.142
y	0.234	6.710	0.052
z	0.142	0.052	4.697

<r²>	214.926
(<r²>)^1/2	14.660

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)