Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference	Comment

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1)

Mode Number	Symmetry	Frequency (cm-1)	Frequency Reference	Intensity (km mol-1)	Int. unc.	Intensity Reference	Comment
1	Σ	1942	webbook
2	Σ	762
3	Π	376

vibrational zero-point energy: 1728.0 cm^-1
Calculated vibrational frequencies for SCN^- (thiocyanide anion).

Rotational Constants (cm^-1)
See section I.F.4 to change rotational constant units

A	B	C	reference	comment

Calculated rotational constants for SCN^- (thiocyanide anion).

Product of moments of inertia
	amu3Å6		0	gm3 cm6

Geometric Data

Point Group C_∞v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
			Atom 1	Atom 2	Atom 3	Atom 4

Cartesians

Atom	x (Å)	y (Å)	z (Å)

Atom - Atom Distances
Distances in Å
Calculated geometries for SCN^- (thiocyanide anion).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
C#N	1
C-S	1

Connectivity

Atom 1	Atom 2
C1	S2
C1	N3

Electronic energy levels (cm^-1)

Energy (cm-1)	Degeneracy	reference	description
0	2		2Π

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference
10.689	0.005					webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment
Calculated electric dipole moments for SCN^- (thiocyanide anion).
Electric quadrupole moment
Calculated electric quadrupole moments for SCN^- (thiocyanide anion).

References
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squib	reference	DOI
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)

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