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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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Tetrabromomethane; Methane, tetrabromo-; Methane tetrabromide; Carbon bromide; perbromomethane; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/CBr4/c2-1(3,4)5 | HJUGFYREWKUQJT-UHFFFAOYSA-N | BrC(Br)(Br)Br | perbromomethane |
State | Conformation |
---|---|
1A1 | TD |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
120.00 | 15.00 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
150.00 | 15.00 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
358.06 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
20.36 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
90.96 | 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 | 267 | webbook | sym stretch | |||||
2 | E | 122 | webbook | deg. deform | |||||
3 | T2 | 672 | webbook | deg. stretch | |||||
4 | T2 | 182 | webbook | deg. deform |
A | B | C | reference | comment |
---|---|---|---|---|
0.02124 | 0.02124 | 0.02124 | 1995Kuchitsu(II/23) | from rg |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
4.999602E+08 | amu3Å6 | 2.28930372028262E-111 | gm3 cm6 |
Point Group Td
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