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	-398.537321
Energy at 298.15K	-398.547287
HF Energy	-398.537321
Nuclear repulsion energy	324.073425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3561	3540	34.59
2	A	3511	3491	146.02
3	A	3455	3435	1.15
4	A	3376	3357	0.27
5	A	3027	3009	25.15
6	A	2959	2942	12.89
7	A	2850	2834	82.96
8	A	1733	1723	207.29
9	A	1602	1593	25.53
10	A	1435	1427	3.43
11	A	1419	1411	63.29
12	A	1336	1328	35.54
13	A	1331	1323	16.06
14	A	1317	1310	28.88
15	A	1262	1255	10.47
16	A	1189	1182	2.69
17	A	1170	1164	13.68
18	A	1146	1139	129.58
19	A	1121	1115	78.63
20	A	1079	1072	101.41
21	A	999	993	35.33
22	A	962	956	2.48
23	A	876	871	149.84
24	A	783	779	25.84
25	A	722	718	36.74
26	A	646	643	58.07
27	A	602	599	144.29
28	A	551	548	2.30
29	A	528	525	48.19
30	A	404	401	7.63
31	A	311	309	2.71
32	A	294	293	8.53
33	A	240	239	11.01
34	A	222	220	24.20
35	A	164	164	1.29
36	A	47	47	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.779	-0.549	0.000
O2	2.070	-0.347	-0.361
O3	0.392	-1.573	0.544
C4	-0.087	0.682	-0.311
C5	-1.520	0.446	0.194
O6	-2.120	-0.691	-0.387
N7	0.446	1.934	0.227
H8	2.557	-1.161	-0.115
H9	-0.127	0.770	-1.417
H10	-1.497	0.388	1.309
H11	-2.126	1.330	-0.082
H12	-1.636	-1.454	-0.019
H13	1.362	2.145	-0.182
H14	0.579	1.859	1.242

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3550	1.2224	1.5371	2.5131	2.9285	2.5156	1.8837	2.1380	2.7884	3.4611	2.5791	2.7623	2.7171
O2	1.3550		2.2667	2.3900	3.7179	4.2037	2.8605	0.9800	2.6811	4.0065	4.5270	3.8823	2.5963	3.1079
O3	1.2224	2.2667		2.4583	2.8024	2.8200	3.5215	2.3010	3.0994	2.8283	3.8932	2.1075	3.9102	3.5072
C4	1.5371	2.3900	2.4583		1.5374	2.4543	1.4633	3.2288	1.1107	2.1675	2.1517	2.6543	2.0631	2.0592
C5	2.5131	3.7179	2.8024	1.5374		1.4113	2.4658	4.3934	2.1546	1.1166	1.1065	1.9158	3.3664	2.7384
O6	2.9285	4.2037	2.8200	2.4543	1.4113		3.7220	4.7085	2.6776	2.1049	2.0439	0.9756	4.4954	4.0548
N7	2.5156	2.8605	3.5215	1.4633	2.4658	3.7220		3.7616	2.0940	2.7086	2.6605	3.9841	1.0249	1.0266
H8	1.8837	0.9800	2.3010	3.2288	4.3934	4.7085	3.7616		3.5536	4.5681	5.3045	4.2044	3.5155	3.8570
H9	2.1380	2.6811	3.0994	1.1107	2.1546	2.6776	2.0940	3.5536		3.0750	2.4682	3.0297	2.3728	2.9588
H10	2.7884	4.0065	2.8283	2.1675	1.1166	2.1049	2.7086	4.5681	3.0750		1.7938	2.2755	3.6721	2.5449
H11	3.4611	4.5270	3.8932	2.1517	1.1065	2.0439	2.6605	5.3045	2.4682	1.7938		2.8274	3.5835	3.0579
H12	2.5791	3.8823	2.1075	2.6543	1.9158	0.9756	3.9841	4.2044	3.0297	2.2755	2.8274		4.6866	4.1799
H13	2.7623	2.5963	3.9102	2.0631	3.3664	4.4954	1.0249	3.5155	2.3728	3.6721	3.5835	4.6866		1.6506
H14	2.7171	3.1079	3.5072	2.0592	2.7384	4.0548	1.0266	3.8570	2.9588	2.5449	3.0579	4.1799	1.6506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.441	C1	C4	C5	109.651
C1	C4	N7	113.925	C1	C4	H9	106.589
O2	C1	O3	123.071	O2	C1	C4	111.301
O3	C1	C4	125.582	C4	C5	O6	112.606
C4	C5	H10	108.468	C4	C5	H11	107.832
C4	N7	H13	110.796	C4	N7	H14	110.364
C5	C4	N7	110.498	C5	C4	H9	107.816
C5	O6	H12	105.299	O6	C5	H10	112.223
O6	C5	H11	107.923	N7	C4	H9	108.104
H10	C5	H11	107.579	H13	N7	H14	107.131

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBEPBE/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	0.171
2	O	-0.139
3	O	-0.239
4	C	-0.118
5	C	0.152
6	O	-0.245
7	N	-0.131
8	H	0.153
9	H	0.062
10	H	0.002
11	H	0.036
12	H	0.133
13	H	0.085
14	H	0.079

	x	y	z	Total
	3.486	0.322	0.600	3.552
CHELPG
AIM
ESP

	x	y	z
x	8.739	0.080	0.113
y	0.080	8.015	0.068
z	0.113	0.068	5.899

<r²>	217.260
(<r²>)^1/2	14.740

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)