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	-398.870152
Energy at 298.15K	-398.880213
HF Energy	-398.870152
Nuclear repulsion energy	325.595718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3863	3680	71.57
2	A	3839	3657	95.96
3	A	3669	3495	10.15
4	A	3567	3398	2.44
5	A	3151	3001	17.05
6	A	3086	2939	11.70
7	A	3022	2878	51.65
8	A	1838	1751	303.18
9	A	1682	1602	44.67
10	A	1515	1444	4.65
11	A	1441	1372	25.12
12	A	1412	1345	42.90
13	A	1397	1331	55.35
14	A	1384	1319	14.86
15	A	1324	1261	14.25
16	A	1249	1190	16.37
17	A	1208	1151	26.63
18	A	1188	1131	190.54
19	A	1155	1100	19.95
20	A	1128	1074	127.74
21	A	1041	992	34.38
22	A	1006	959	1.45
23	A	852	812	124.66
24	A	816	777	94.55
25	A	749	714	25.89
26	A	632	602	107.11
27	A	585	557	9.21
28	A	546	520	221.09
29	A	522	498	9.85
30	A	449	428	7.27
31	A	309	294	7.37
32	A	290	276	7.60
33	A	268	255	38.50
34	A	218	208	3.52
35	A	161	154	4.65
36	A	38	36	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	-0.531	0.012
O2	2.070	-0.324	-0.370
O3	0.440	-1.553	0.554
C4	-0.096	0.669	-0.308
C5	-1.523	0.421	0.191
O6	-2.116	-0.715	-0.388
N7	0.404	1.928	0.226
H8	2.585	-1.110	-0.145
H9	-0.132	0.752	-1.400
H10	-1.519	0.358	1.290
H11	-2.125	1.287	-0.091
H12	-1.674	-1.493	-0.032
H13	1.294	2.187	-0.183
H14	0.515	1.894	1.235

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3432	1.2115	1.5302	2.5158	2.9470	2.4999	1.8848	2.1223	2.7918	3.4446	2.6536	2.7698	2.7303
O2	1.3432		2.2407	2.3833	3.7120	4.2033	2.8641	0.9669	2.6578	4.0122	4.5025	3.9364	2.6350	3.1482
O3	1.2115	2.2407		2.4426	2.8076	2.8492	3.4970	2.2994	3.0754	2.8337	3.8810	2.1939	3.9069	3.5141
C4	1.5302	2.3833	2.4426		1.5319	2.4492	1.4566	3.2221	1.0965	2.1617	2.1325	2.6910	2.0626	2.0621
C5	2.5158	3.7120	2.8076	1.5319		1.4058	2.4469	4.3975	2.1399	1.1008	1.0918	1.9337	3.3462	2.7222
O6	2.9470	4.2033	2.8492	2.4492	1.4058		3.7029	4.7236	2.6670	2.0790	2.0237	0.9634	4.4822	4.0440
N7	2.4999	2.8641	3.4970	1.4566	2.4469	3.7029		3.7588	2.0779	2.7008	2.6289	4.0118	1.0134	1.0150
H8	1.8848	0.9669	2.2994	3.2221	4.3975	4.7236	3.7588		3.5250	4.5887	5.2860	4.2778	3.5415	3.9003
H9	2.1223	2.6578	3.0754	1.0965	2.1399	2.6670	2.0779	3.5250		3.0526	2.4448	3.0485	2.3613	2.9437
H10	2.7918	4.0122	2.8337	2.1617	1.1008	2.0790	2.7008	4.5887	3.0526		1.7716	2.2805	3.6645	2.5487
H11	3.4446	4.5025	3.8810	2.1325	1.0918	2.0237	2.6289	5.2860	2.4448	1.7716		2.8177	3.5375	3.0161
H12	2.6536	3.9364	2.1939	2.6910	1.9337	0.9634	4.0118	4.2778	3.0485	2.2805	2.8177		4.7309	4.2270
H13	2.7698	2.6350	3.9069	2.0626	3.3462	4.4822	1.0134	3.5415	2.3613	3.6645	3.5375	4.7309		1.6443
H14	2.7303	3.1482	3.5141	2.0621	2.7222	4.0440	1.0150	3.9003	2.9437	2.5487	3.0161	4.2270	1.6443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.249	C1	C4	C5	110.487
C1	C4	N7	113.618	C1	C4	H9	106.627
O2	C1	O3	122.509	O2	C1	C4	111.917
O3	C1	C4	125.570	C4	C5	O6	112.895
C4	C5	H10	109.297	C4	C5	H11	107.552
C4	N7	H13	111.994	C4	N7	H14	111.840
C5	C4	N7	109.897	C5	C4	H9	107.856
C5	O6	H12	107.944	O6	C5	H10	111.496
O6	C5	H11	107.578	N7	C4	H9	108.122
H10	C5	H11	107.806	H13	N7	H14	108.315

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: wB97X-D/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

Number	Element	Mulliken
1	C	0.484
2	O	-0.465
3	O	-0.515
4	C	-0.234
5	C	-0.061
6	O	-0.517
7	N	-0.583
8	H	0.384
9	H	0.203
10	H	0.137
11	H	0.173
12	H	0.376
13	H	0.317
14	H	0.303

	x	y	z	Total
	3.338	0.588	0.717	3.464
CHELPG
AIM
ESP

	x	y	z
x	8.701	0.100	-0.222
y	0.100	8.819	-0.224
z	-0.222	-0.224	6.759

<r²>	216.676
(<r²>)^1/2	14.720

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)