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	-323.678899
Energy at 298.15K	-323.688237
HF Energy	-323.678899
Nuclear repulsion energy	243.061174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3462	3410	2.64
2	A	3296	3245	337.25
3	A	3063	3016	23.44
4	A	3030	2984	4.71
5	A	3021	2975	28.97
6	A	2980	2935	25.90
7	A	2930	2885	87.25
8	A	1790	1762	380.24
9	A	1488	1466	10.82
10	A	1467	1445	11.68
11	A	1459	1436	11.33
12	A	1443	1421	6.34
13	A	1426	1404	2.25
14	A	1376	1355	329.77
15	A	1315	1295	5.99
16	A	1264	1244	3.98
17	A	1171	1153	21.82
18	A	1143	1126	10.48
19	A	1117	1100	46.92
20	A	1099	1083	31.40
21	A	983	968	20.18
22	A	934	920	15.48
23	A	891	877	46.73
24	A	841	829	22.52
25	A	763	751	55.13
26	A	621	612	3.50
27	A	560	552	6.83
28	A	467	460	8.81
29	A	362	357	4.74
30	A	275	271	7.20
31	A	196	193	2.68
32	A	127	126	2.89
33	A	51	50	5.50

Atom	x (Å)	y (Å)	z (Å)
N1	1.211	0.240	-0.351
C2	2.522	-0.065	0.233
C3	0.157	-0.734	-0.046
C4	-1.224	-0.064	0.024
O5	-1.158	1.282	0.101
O6	-2.261	-0.682	0.038
H7	1.302	0.337	-1.358
H8	0.099	-1.577	-0.745
H9	2.916	-1.049	-0.064
H10	3.238	0.703	-0.069
H11	0.345	-1.157	0.947
H12	2.440	-0.043	1.324
H13	-0.188	1.478	0.049

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4671	1.4671	2.4829	2.6275	3.6136	1.0152	2.1670	2.1573	2.0986	2.0948	2.0970	1.9106
C2	1.4671		2.4729	3.7519	3.9210	4.8264	2.0443	3.0190	1.1012	1.0934	2.5376	1.0942	3.1240
C3	1.4671	2.4729		1.5369	2.4116	2.4205	2.0439	1.0972	2.7770	3.3998	1.0958	2.7506	2.2407
C4	2.4829	3.7519	1.5369		1.3503	1.2068	2.9076	2.1519	4.2571	4.5292	2.1237	3.8885	1.8583
O5	2.6275	3.9210	2.4116	1.3503		2.2532	3.0129	3.2361	4.6974	4.4378	2.9876	4.0249	0.9910
O6	3.6136	4.8264	2.4205	1.2068	2.2532		3.9603	2.6428	5.1915	5.6723	2.8011	4.9159	2.9936
H7	1.0152	2.0443	2.0439	2.9076	3.0129	3.9603		2.3424	2.4901	2.3545	2.9086	2.9378	2.3458
H8	2.1670	3.0190	1.0972	2.1519	3.2361	2.6428	2.3424		2.9465	3.9390	1.7610	3.4812	3.1698
H9	2.1573	1.1012	2.7770	4.2571	4.6974	5.1915	2.4901	2.9465		1.7822	2.7648	1.7793	4.0049
H10	2.0986	1.0934	3.3998	4.5292	4.4378	5.6723	2.3545	3.9390	1.7822		3.5867	1.7703	3.5151
H11	2.0948	2.5376	1.0958	2.1237	2.9876	2.8011	2.9086	1.7610	2.7648	3.5867		2.4027	2.8348
H12	2.0970	1.0942	2.7506	3.8885	4.0249	4.9159	2.9378	3.4812	1.7793	1.7703	2.4027		3.2937
H13	1.9106	3.1240	2.2407	1.8583	0.9910	2.9936	2.3458	3.1698	4.0049	3.5151	2.8348	3.2937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.504	N1	C2	H10	109.220
N1	C2	H12	109.048	N1	C3	C4	111.472
N1	C3	H8	114.592	N1	C3	H11	108.782
C2	N1	C3	114.870	C2	N1	H7	109.533
C3	N1	H7	109.508	C3	C4	O5	113.135
C3	C4	O6	123.380	C4	C3	H8	108.408
C4	C3	H11	106.333	C4	O5	H13	104.009
O5	C4	O6	123.466	H8	C3	H11	106.837
H9	C2	H10	108.599	H9	C2	H12	108.281
H10	C2	H12	108.050

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B97D3/aug-cc-pVTZ

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	N	-0.119
2	C	-0.415
3	C	0.006
4	C	0.511
5	O	-0.423
6	O	-0.646
7	H	-0.066
8	H	0.190
9	H	0.167
10	H	0.166
11	H	0.157
12	H	0.229
13	H	0.243

	x	y	z	Total
	5.409	-0.198	-0.685	5.456
CHELPG
AIM
ESP

	x	y	z
x	10.620	0.259	0.049
y	0.259	8.582	0.012
z	0.049	0.012	6.708

<r²>	194.689
(<r²>)^1/2	13.953

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)