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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
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(Methylamino)ethanoic acid; Acetic acid, (methylamino)-; Glycine, N-methyl-; Methylaminoacetic acid; Methylglycine; N-Methylaminoacetic acid; N-Methylglycine; Sarcosin; Sarcosine; Sarcosinic acid; 2-(methylamino)acetic acid; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) | FSYKKLYZXJSNPZ-UHFFFAOYSA-N | CNCC(O)=O | 2-(methylamino)acetic acid |
State | Conformation |
---|---|
1A | C1 |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-367.24 | 1.03 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
1.03 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) ![]() |
kJ mol-1 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
---|---|---|---|---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group C1
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
---|
Bond descriptions
Bond Type | Count |
---|---|
H-C | 5 |
H-N | 1 |
C-C | 1 |
C-N | 2 |
C-O | 1 |
C=O | 1 |
H-O | 1 |
Atom 1 | Atom 2 |
---|---|
N1 | C2 |
N1 | C3 |
N1 | H7 |
C2 | H9 |
C2 | H10 |
C2 | H12 |
C3 | C4 |
C3 | H8 |
C3 | H11 |
C4 | O5 |
C4 | O6 |
O5 | H13 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
8.400 | 9.200 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A | C1 | True | C1 | 3 | 5 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A | C1 | True | C1 | 3 | 5 |
squib | reference | DOI |
---|---|---|
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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