Molecule
Name
Methane
IUPAC name
(12C,1H3,2H1)Methane
Secondary names
Methyl hydride, deuteriomethane 1, CH3D, CH3D-12
InChI
InChI=1S/CH4/h1H4/i1+0DH3
InChI key
VNWKTOKETHGBQD-DWJDBXPTSA-N
Comments
112CH3D isotope
Formula
12CH3D
Chemical formula
CH4
Isotopic formula
[12]C[1]H3D
Structural formula
[12CH3D]
Charge
0
Unpaired electrons
0
  Atom Name Number
12C Carbon 1
1H Hydrogen 3
2H or D Hydrogen 1
Relations
  • no
Isotope mixture type
pure isotope
Spin type
equilibrated
Molar mass
17.037577 g/mol
State STP
gas
Protic
aprotic
Polarity
nonpolar
Dipole
0.0 D
Molecule symmetry
C3v
Case
symmetric-top
Vibrations number
6
Vibrations
Label Mode Bond Symmetry Degeneracy Fundamental frequency Observed frequency Observed frequency Harmonic frequency Activity IR Activity Raman Strength Comments
V1 stretching sym. 12CH3 A1 no 2945.0 2914.0 2973.0 active inactive m Fermi resonance with 2V5: observed at 2914 and 2973 cm1
V2 stretching 12CD A1 no 2200.0 2200.0 active inactive m
V3 bending sym. 12CH3 A1 no 1300.0 1300.0 active active m Raman: 1306 cm1 (gas)
V4 stretching 12CH3 E double 3017.0 3016.9 active inactive s
V5 deformation 12CH3 E double 1471.0 1471.0 active inactive w
V6 bending asym. in-p (rocking) 12CH3 E double 1155.0 1155.0 active active m Raman: 1156 cm1 (gas)
Comments
Data from NIST Chemistry WebBook
Publications
Chemical bonds
  Bond Number
12C1H 3
12CD 1