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	-398.758481
Energy at 298.15K	-398.768242
HF Energy	-398.758481
Nuclear repulsion energy	323.067536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3641	43.49
2	A	3665	3602	50.81
3	A	3544	3483	4.06
4	A	3442	3383	1.15
5	A	3078	3025	20.72
6	A	3023	2971	14.61
7	A	2951	2900	54.47
8	A	1738	1708	278.01
9	A	1641	1612	35.87
10	A	1470	1445	4.09
11	A	1394	1370	31.51
12	A	1366	1343	2.81
13	A	1356	1333	17.38
14	A	1341	1318	28.74
15	A	1274	1252	13.73
16	A	1216	1195	16.94
17	A	1156	1136	4.87
18	A	1115	1096	196.80
19	A	1087	1068	68.90
20	A	1049	1031	114.79
21	A	997	979	33.58
22	A	969	953	2.65
23	A	834	820	164.76
24	A	792	778	24.24
25	A	720	707	20.05
26	A	612	602	91.24
27	A	577	567	14.49
28	A	507	498	188.61
29	A	488	479	17.90
30	A	445	437	10.33
31	A	289	284	39.06
32	A	280	276	5.81
33	A	268	263	2.07
34	A	199	196	1.07
35	A	138	136	5.27
36	A	33	32	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.813	-0.494	0.026
O2	2.057	-0.326	-0.508
O3	0.528	-1.459	0.724
C4	-0.116	0.679	-0.315
C5	-1.557	0.383	0.138
O6	-2.078	-0.815	-0.427
N7	0.333	1.944	0.283
H8	2.593	-1.089	-0.220
H9	-0.106	0.798	-1.408
H10	-1.593	0.355	1.242
H11	-2.194	1.206	-0.203
H12	-1.598	-1.549	-0.006
H13	1.242	2.219	-0.086
H14	0.429	1.848	1.295

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3647	1.2245	1.5342	2.5287	2.9431	2.4977	1.8938	2.1380	2.8258	3.4617	2.6314	2.7486	2.6910
O2	1.3647		2.2672	2.4021	3.7391	4.1645	2.9587	0.9763	2.5991	4.1049	4.5295	3.8866	2.7059	3.2606
O3	1.2245	2.2672		2.4624	2.8422	2.9197	3.4366	2.3008	3.1690	2.8382	3.9203	2.2491	3.8328	3.3572
C4	1.5342	2.4021	2.4624		1.5392	2.4686	1.4698	3.2367	1.0996	2.1706	2.1471	2.6935	2.0656	2.0631
C5	2.5287	3.7391	2.8422	1.5392		1.4236	2.4554	4.4180	2.1608	1.1048	1.0958	1.9377	3.3543	2.7251
O6	2.9431	4.1645	2.9197	2.4686	1.4236		3.7322	4.6836	2.7305	2.0956	2.0374	0.9721	4.5100	4.0422
N7	2.4977	2.9587	3.4366	1.4698	2.4554	3.7322		3.8162	2.0897	2.6741	2.6772	4.0015	1.0186	1.0205
H8	1.8938	0.9763	2.3008	3.2367	4.4180	4.6836	3.8162		3.5021	4.6633	5.3096	4.2216	3.5764	3.9507
H9	2.1380	2.5991	3.1690	1.0996	2.1608	2.7305	2.0897	3.5021		3.0711	2.4454	3.1146	2.3627	2.9487
H10	2.8258	4.1049	2.8382	2.1706	1.1048	2.0956	2.6741	4.6633	3.0711		1.7815	2.2773	3.6426	2.5133
H11	3.4617	4.5295	3.9203	2.1471	1.0958	2.0374	2.6772	5.3096	2.4454	1.7815		2.8259	3.5838	3.0878
H12	2.6314	3.8866	2.2491	2.6935	1.9377	0.9721	4.0015	4.2216	3.1146	2.2773	2.8259		4.7186	4.1642
H13	2.7486	2.7059	3.8328	2.0656	3.3543	4.5100	1.0186	3.5764	2.3627	3.6426	3.5838	4.7186		1.6446
H14	2.6910	3.2606	3.3572	2.0631	2.7251	4.0422	1.0205	3.9507	2.9487	2.5133	3.0878	4.1642	1.6446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.045	C1	C4	C5	110.792
C1	C4	N7	113.698	C1	C4	H9	106.626
O2	C1	O3	122.696	O2	C1	C4	111.622
O3	C1	C4	125.664	C4	C5	O6	113.284
C4	C5	H10	108.998	C4	C5	H11	107.499
C4	N7	H13	111.765	C4	N7	H14	111.345
C5	C4	N7	109.824	C5	C4	H9	107.659
C5	O6	H12	107.483	O6	C5	H10	111.744
O6	C5	H11	107.406	N7	C4	H9	107.981
H10	C5	H11	107.661	H13	N7	H14	107.956

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B97D3/6-31+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	0.354
2	O	-0.417
3	O	-0.469
4	C	-0.148
5	C	-0.113
6	O	-0.479
7	N	-0.540
8	H	0.364
9	H	0.184
10	H	0.137
11	H	0.164
12	H	0.361
13	H	0.308
14	H	0.294

	x	y	z	Total
	2.965	0.697	0.621	3.108
CHELPG
AIM
ESP

	x	y	z
x	9.447	-0.164	-0.387
y	-0.164	9.606	-0.263
z	-0.387	-0.263	7.383

<r²>	218.239
(<r²>)^1/2	14.773

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)