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	-323.861538
Energy at 298.15K	-323.871023
HF Energy	-323.861538
Nuclear repulsion energy	243.633220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3517	3395	3.92
2	A	3457	3338	309.52
3	A	3114	3006	22.38
4	A	3080	2973	4.19
5	A	3075	2969	28.44
6	A	3034	2929	20.70
7	A	2987	2883	73.02
8	A	1848	1784	383.11
9	A	1522	1469	14.52
10	A	1501	1449	11.25
11	A	1495	1444	15.42
12	A	1480	1428	5.97
13	A	1463	1413	1.13
14	A	1408	1360	375.19
15	A	1354	1307	5.99
16	A	1293	1248	4.34
17	A	1210	1168	21.39
18	A	1175	1134	11.98
19	A	1148	1109	38.32
20	A	1130	1091	25.35
21	A	1007	972	22.29
22	A	963	929	15.25
23	A	893	862	69.78
24	A	869	839	20.03
25	A	771	744	72.32
26	A	644	622	3.95
27	A	577	557	9.80
28	A	478	461	10.30
29	A	372	359	4.16
30	A	282	272	5.70
31	A	204	197	2.12
32	A	134	130	2.83
33	A	68	66	6.42

Atom	x (Å)	y (Å)	z (Å)
N1	1.206	0.265	-0.305
C2	2.553	-0.072	0.157
C3	0.171	-0.705	0.044
C4	-1.226	-0.074	0.029
O5	-1.211	1.262	0.115
O6	-2.237	-0.715	-0.041
H7	1.214	0.413	-1.308
H8	0.144	-1.605	-0.580
H9	2.913	-1.045	-0.206
H10	3.252	0.697	-0.171
H11	0.342	-1.035	1.073
H12	2.569	-0.092	1.248
H13	-0.274	1.537	0.117

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4636	1.4611	2.4780	2.6474	3.5896	1.0141	2.1682	2.1543	2.0962	2.0818	2.0971	1.9960
C2	1.4636		2.4674	3.7812	3.9933	4.8372	2.0430	2.9485	1.0986	1.0904	2.5791	1.0914	3.2529
C3	1.4611	2.4674		1.5330	2.4051	2.4096	2.0416	1.0954	2.7746	3.3927	1.0939	2.7527	2.2867
C4	2.4780	3.7812	1.5330		1.3391	1.1992	2.8251	2.1435	4.2581	4.5489	2.1150	3.9861	1.8728
O5	2.6474	3.9933	2.4051	1.3391		2.2333	2.9372	3.2470	4.7360	4.5077	2.9335	4.1715	0.9757
O6	3.5896	4.8372	2.4096	1.1992	2.2333		3.8463	2.5996	5.1637	5.6700	2.8278	5.0148	2.9913
H7	1.0141	2.0430	2.0416	2.8251	2.9372	3.8463		2.3977	2.4951	2.3513	2.9200	2.9368	2.3473
H8	2.1682	2.9485	1.0954	2.1435	3.2470	2.5996	2.3977		2.8494	3.8896	1.7594	3.3925	3.2454
H9	2.1543	1.0986	2.7746	4.2581	4.7360	5.1637	2.4951	2.8494		1.7750	2.8713	1.7722	4.1140
H10	2.0962	1.0904	3.3927	4.5489	4.5077	5.6700	2.3513	3.8896	1.7750		3.6077	1.7615	3.6365
H11	2.0818	2.5791	1.0939	2.1150	2.9335	2.8278	2.9200	1.7594	2.8713	3.6077		2.4244	2.8115
H12	2.0971	1.0914	2.7527	3.9861	4.1715	5.0148	2.9368	3.3925	1.7722	1.7615	2.4244		3.4660
H13	1.9960	3.2529	2.2867	1.8728	0.9757	2.9913	2.3473	3.2454	4.1140	3.6365	2.8115	3.4660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.678	N1	C2	H10	109.449
N1	C2	H12	109.463	N1	C3	C4	111.686
N1	C3	H8	115.262	N1	C3	H11	108.277
C2	N1	C3	115.051	C2	N1	H7	109.754
C3	N1	H7	109.822	C3	C4	O5	113.561
C3	C4	O6	123.286	C4	C3	H8	108.125
C4	C3	H11	106.036	C4	O5	H13	106.960
O5	C4	O6	123.150	H8	C3	H11	106.961
H9	C2	H10	108.357	H9	C2	H12	108.037
H10	C2	H12	107.679

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3LYP/TZVP

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	-0.399
2	C	-0.271
3	C	-0.225
4	C	0.248
5	O	-0.259
6	O	-0.309
7	H	0.225
8	H	0.153
9	H	0.116
10	H	0.136
11	H	0.160
12	H	0.136
13	H	0.288

	x	y	z	Total
	5.653	-0.269	-0.637	5.695
CHELPG
AIM
ESP

	x	y	z
x	9.159	0.411	0.021
y	0.411	7.459	0.029
z	0.021	0.029	5.854

<r²>	194.462
(<r²>)^1/2	13.945

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)