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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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1,1-Dimethylethylamine; 2-Methyl-2-aminopropane; 2-Methyl-2-propanamine; 2-Methyl-2-propylamine; 2-Amino-2-Methylpropane; 2-Aminoisobutane; 2-Propanamine, 2-methyl-; Butylamine, tert; Butylamine, tertiary; t-Butylamine; tert-Butylamine; tert-C4H9NH2; Trimethylaminomethane; 2-methylpropan-2-amine; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3 | YBRBMKDOPFTVDT-UHFFFAOYSA-N | CC(N)(C)C | 2-methylpropan-2-amine |
State | Conformation |
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1A | C1 |
Property | Value | Uncertainty | units | Reference | Comment |
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Hfg(298.15K) ![]() |
-120.70 | 0.84 | kJ mol-1 | TRC | |
Hfg(0K) ![]() |
-87.05 | 0.84 | kJ mol-1 | TRC | |
Entropy (298.15K) ![]() |
328.06 | J K-1 mol-1 | TRC | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
21.46 | kJ mol-1 | TRC | ||
Heat Capacity (298.15K) ![]() |
120.92 | J K-1 mol-1 | TRC |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
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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 ![]() | ||||
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amu3Å6 | 0 | gm3 cm6 |
Point Group C1
Description | Value | unc. | Connectivity | Reference | Comment | |||
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Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rCN | 1.492 | 1 | 12 | 1992Kuchitsu(II/21) | ||||
rCC | 1.532 | 4 | 12 | 1992Kuchitsu(II/21) | average | |||
rCH | 1.115 | 4 | 5 | 1992Kuchitsu(II/21) | average | |||
rNH | 1.048 | 1 | 2 | 1992Kuchitsu(II/21) | ||||
aCCC | 110.1 | 4 | 12 | 8 | 1992Kuchitsu(II/21) | average | ||
aHCH | 108 | 5 | 4 | 6 | 1992Kuchitsu(II/21) | average | ||
aHNC | 109.9 | 2 | 1 | 12 | 1992Kuchitsu(II/21) | |||
aHNH | 105.2 | 2 | 1 | 3 | 1992Kuchitsu(II/21) | !assumed |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
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H-C | 9 |
H-N | 2 |
C-C | 3 |
C-N | 1 |