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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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Formamide, N,N-dimethyl-; DMFA; N-Formyldimethylamine; N,N-Dimethylformamide; Formyldimethylamine; Dimethylforamide; NSC-5356; U-4224; DMF; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 | ZMXDDKWLCZADIW-UHFFFAOYSA-N | CN(C)C=O | N,N-Dimethylformamide |
State | Conformation |
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1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-191.60 | 3.30 | kJ mol-1 | 1970COX/PIL | |
Hfg(0K) ![]() |
3.30 | kJ mol-1 | 1970COX/PIL |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
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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 | |||||
rCH | 1.112 | 0.003 | 4 | 7 | 1995Kuchitsu(II/23) | |||
rCN | 1.391 | 0.007 | 1 | 3 | 1995Kuchitsu(II/23) | |||
rCN | 1.453 | 0.004 | 3 | 4 | 1995Kuchitsu(II/23) | |||
rCO | 1.224 | 0.003 | 1 | 2 | 1995Kuchitsu(II/23) | |||
aCNC | 120.8 | 0.3 | 1 | 3 | 4 | 1995Kuchitsu(II/23) | ||
aCNC | 122.3 | 0.4 | 1 | 3 | 5 | 1995Kuchitsu(II/23) | ||
aCNC | 113.9 | 0.5 | 4 | 3 | 5 | 1995Kuchitsu(II/23) | ||
aNCO | 123.5 | 0.6 | 2 | 1 | 3 | 1995Kuchitsu(II/23) | ||
aHCN | 117 | 2.8 | 3 | 1 | 6 | 1995Kuchitsu(II/23) | ||
dCNCO | -16.3 | 4.5 | 2 | 1 | 3 | 4 | 1995Kuchitsu(II/23) | |
dCNCO | -168.6 | 3.9 | 2 | 1 | 3 | 5 | 1995Kuchitsu(II/23) | |
aHCN | 110.1 | 0.3 | 3 | 4 | 7 | 1995Kuchitsu(II/23) |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
---|---|
C-N | 3 |
C=O | 1 |
H-C | 7 |
Atom 1 | Atom 2 |
---|---|
C1 | O2 |
C1 | N3 |
C1 | H6 |
N3 | C4 |
N3 | C5 |
C4 | H7 |
C4 | H8 |
C4 | H9 |
C5 | H10 |
C5 | H11 |
C5 | H12 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A' |