Methane | SSHADE

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Molecule

Name: Methane

Name and identifiers

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: 1 $^{12}CH_3D$ isotope

Structure and atomic composition

Formula: $^{12}CH_3D$
Chemical formula: CH4
Isotopic formula: [12]C[1]H3D
Structural formula: [12CH3D]
Charge: 0
Unpaired electrons: 0

	Atom	Name	Number
	$^{12}C$	Carbon	1
	$^1H$	Hydrogen	3
	$^2H$ or $D$	Hydrogen	1

Relations

no

Isotopic composition

Isotope mixture type: pure isotope

Nuclear spin isomers

Spin type: equilibrated

Molar mass: 17.037577 $g/mol$
State STP: gas
Protic: aprotic
Polarity: nonpolar
Dipole: 0.0 $D$

Fundamental vibration modes

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.	$-^{12}C \leq H_3$	$A_{1}$	no	2945.0	2914.0	2973.0		active	inactive	m	Fermi resonance with 2V5: observed at 2914 and 2973 $cm^{-1}$
V2	stretching	$\geq ^{12}C-D$	$A_{1}$	no	2200.0	2200.0			active	inactive	m
V3	bending sym.	$-^{12}C \leq H_3$	$A_{1}$	no	1300.0	1300.0			active	active	m	Raman: 1306 $cm^{-1}$ (gas)
V4	stretching	$-^{12}C \leq H_3$	$E$	double	3017.0	3016.9			active	inactive	s
V5	deformation	$-^{12}C \leq H_3$	$E$	double	1471.0	1471.0			active	inactive	w
V6	bending asym. in-p (rocking)	$-^{12}C \leq H_3$	$E$	double	1155.0	1155.0			active	active	m	Raman: 1156 $cm^{-1}$ (gas)

Comments

Data from NIST Chemistry WebBook

Publications

Shimanouchi, 1972, Natl. Bur. Stand., 39, 1 - 160

Chemical functions and bonds

Chemical bonds

	Bond	Number
	$\geq ^{12}C-^1H$	3
	$\geq ^{12}C-D$	1