| |
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 |
|---|
| Methylsulfonamide; methanesulphonamide; Mesylamide; Methanesulfonic amide; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4) | HNQIVZYLYMDVSB-UHFFFAOYSA-N | CS(N)(=O)=O |
| State | Conformation |
|---|---|
| 1A' | CS |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A' | 3245 | 1975Han/Oku:1217 | ||||||
| 2 | A' | 3020 | |||||||
| 3 | A' | 2940 | |||||||
| 4 | A' | 1576 | |||||||
| 5 | A' | 1419 | |||||||
| 6 | A' | 1333 | |||||||
| 7 | A' | 1145 | |||||||
| 8 | A' | 989 | |||||||
| 9 | A' | 881 | |||||||
| 10 | A' | 778 | |||||||
| 11 | A' | 689 | |||||||
| 12 | A' | 533 | |||||||
| 13 | A' | 493 | |||||||
| 14 | A' | 318 | |||||||
| 15 | A" | 3320 | |||||||
| 16 | A" | 3020 | |||||||
| 18 | A" | 1315 | |||||||
| 19 | A" | 1166 | |||||||
| 20 | A" | 960 | |||||||
| 21 | A" | 429 | |||||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group Cs
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rCN | 1.207 | 0.002 | 2 | 3 | 1998Kuc | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| C-S | 1 |
| H-C | 3 |
| H-N | 2 |
| N-S | 1 |
| O=S | 2 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | S2 |
| C1 | H6 |
| C1 | H7 |
| C1 | H8 |
| S2 | N3 |
| S2 | O4 |
| S2 | O5 |
| N3 | H9 |
| N3 | H10 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A' |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A' | Cs | True | 4.590 | 1971Ola/Vir:18 | ± 0.02 | Cs | 2 | 3 | |||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A' | Cs | True | Cs | 2 | 3 | |||||
| squib | reference | DOI |
|---|---|---|
| 1971Ola/Vir:18 | P Olavi, I Virtanen, P Ruostesuo "Dipole Moments of N-Phenylsubstitued Sulfonamides" Suomen Kemistilehti B 44(1) 18-22, 1971 | |
| 1975Han/Oku:1217 | K Hanai, T Okuda "Infrared spectra of methanesulfonamide and its C- and N- deuterated compounds" Spectrochimica Acta A 31, 1217-1225, 1975 | 10.1016/0584-8539(75)80176-0 |
| 1998Kuc | K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 | 10.1007/978-3-642-45748-7 |
Got a better number? Please email us at
[email protected]
| Browse | |
|---|---|
| Previous | Next |