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	-398.823570
Energy at 298.15K	-398.833661
HF Energy	-398.823570
Nuclear repulsion energy	326.179575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3852	3667	77.70
2	A	3825	3642	110.57
3	A	3639	3465	13.22
4	A	3541	3372	4.13
5	A	3162	3011	15.57
6	A	3094	2946	11.60
7	A	3038	2892	45.43
8	A	1853	1765	309.63
9	A	1670	1590	46.74
10	A	1511	1439	4.70
11	A	1437	1368	21.17
12	A	1416	1348	62.26
13	A	1390	1324	47.66
14	A	1379	1313	8.72
15	A	1320	1257	16.89
16	A	1247	1188	19.24
17	A	1205	1148	38.67
18	A	1187	1130	168.34
19	A	1155	1100	34.25
20	A	1137	1082	118.95
21	A	1044	994	31.46
22	A	1003	955	3.65
23	A	867	826	159.39
24	A	824	785	54.46
25	A	753	717	22.69
26	A	623	593	96.96
27	A	588	560	24.52
28	A	546	520	232.65
29	A	518	493	7.81
30	A	452	430	8.11
31	A	307	292	27.62
32	A	303	289	20.16
33	A	281	268	4.93
34	A	222	211	1.77
35	A	172	164	5.01
36	A	37	35	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.780	-0.539	0.008
O2	2.059	-0.352	-0.358
O3	0.394	-1.551	0.546
C4	-0.087	0.676	-0.315
C5	-1.511	0.443	0.188
O6	-2.100	-0.699	-0.382
N7	0.434	1.923	0.225
H8	2.562	-1.148	-0.131
H9	-0.120	0.758	-1.408
H10	-1.500	0.386	1.288
H11	-2.109	1.311	-0.098
H12	-1.660	-1.478	-0.020
H13	1.333	2.161	-0.181
H14	0.544	1.878	1.234

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3435	1.2099	1.5266	2.4987	2.9104	2.4954	1.8888	2.1201	2.7738	3.4314	2.6142	2.7624	2.7206
O2	1.3435		2.2425	2.3799	3.6977	4.1735	2.8552	0.9693	2.6613	3.9902	4.4944	3.9002	2.6213	3.1307
O3	1.2099	2.2425		2.4352	2.7806	2.7940	3.4891	2.3070	3.0681	2.8091	3.8557	2.1314	3.8976	3.5007
C4	1.5266	2.3799	2.4352		1.5275	2.4380	1.4559	3.2218	1.0970	2.1560	2.1297	2.6828	2.0596	2.0598
C5	2.4987	3.6977	2.7806	1.5275		1.4060	2.4445	4.3844	2.1405	1.1009	1.0919	1.9384	3.3429	2.7153
O6	2.9104	4.1735	2.7940	2.4380	1.4060		3.6968	4.6904	2.6634	2.0798	2.0295	0.9654	4.4726	4.0300
N7	2.4954	2.8552	3.4891	1.4559	2.4445	3.6968		3.7532	2.0815	2.6898	2.6357	4.0017	1.0144	1.0160
H8	1.8888	0.9693	2.3070	3.2218	4.3844	4.6904	3.7532		3.5298	4.5685	5.2786	4.2361	3.5306	3.8854
H9	2.1201	2.6613	3.0681	1.0970	2.1405	2.6634	2.0815	3.5298		3.0514	2.4444	3.0487	2.3634	2.9456
H10	2.7738	3.9902	2.8091	2.1560	1.1009	2.0798	2.6898	4.5685	3.0514		1.7737	2.2833	3.6519	2.5311
H11	3.4314	4.4944	3.8557	2.1297	1.0919	2.0295	2.6357	5.2786	2.4444	1.7737		2.8258	3.5460	3.0218
H12	2.6142	3.9002	2.1314	2.6828	1.9384	0.9654	4.0017	4.2361	3.0487	2.2833	2.8258		4.7144	4.2063
H13	2.7624	2.6213	3.8976	2.0596	3.3429	4.4726	1.0144	3.5306	2.3634	3.6519	3.5460	4.7144		1.6452
H14	2.7206	3.1307	3.5007	2.0598	2.7153	4.0300	1.0160	3.8854	2.9456	2.5311	3.0218	4.2063	1.6452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.421	C1	C4	C5	109.801
C1	C4	N7	113.560	C1	C4	H9	106.673
O2	C1	O3	122.784	O2	C1	C4	111.877
O3	C1	C4	125.328	C4	C5	O6	112.360
C4	C5	H10	109.149	C4	C5	H11	107.624
C4	N7	H13	111.722	C4	N7	H14	111.640
C5	C4	N7	110.020	C5	C4	H9	108.171
C5	O6	H12	108.214	O6	C5	H10	111.545
O6	C5	H11	108.017	N7	C4	H9	108.422
H10	C5	H11	107.969	H13	N7	H14	108.253

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: M06-2X/6-31+G**

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	0.523
2	O	-0.481
3	O	-0.503
4	C	-0.281
5	C	-0.072
6	O	-0.526
7	N	-0.592
8	H	0.390
9	H	0.206
10	H	0.140
11	H	0.174
12	H	0.388
13	H	0.323
14	H	0.310

	x	y	z	Total
	3.224	0.470	0.747	3.342
CHELPG
AIM
ESP

	x	y	z
x	8.578	0.101	-0.234
y	0.101	8.720	-0.228
z	-0.234	-0.228	6.768

<r²>	215.532
(<r²>)^1/2	14.681

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)