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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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Methylene dibromide; Dibromomethane; Methane, dibromo-; Methylene bromide; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/CH2Br2/c2-1-3/h1H2 | FJBFPHVGVWTDIP-UHFFFAOYSA-N | BrCBr | Dibromomethane |
State | Conformation |
---|---|
1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
10.00 | 15.00 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
31.00 | 15.00 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
293.43 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
12.63 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
54.58 | J K-1 mol-1 | Gurvich |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 3009 | webbook | CH2 s-stretch | |||||
2 | A1 | 1382 | webbook | CH2 sciss | |||||
3 | A1 | 588 | webbook | CBr2 s-str | |||||
4 | A1 | 169 | webbook | CBr2 sciss | |||||
5 | A2 | 1095 | webbook | CH2 twist | |||||
6 | B1 | 3073 | webbook | CH2 a-stretch | |||||
7 | B1 | 812 | webbook | CH2 rock | |||||
8 | B2 | 1195 | webbook | CH2 wag | |||||
9 | B2 | 653 | webbook | CBr2 a-str |