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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for NH2CN (cyanamide)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
10.41120 0.33789 0.32909
Rotational Constants from 1986Bir/Win:382
Calculated rotational constants for NH2CN (cyanamide).

Point Group C2v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rNH 1.006 3 4 2011Kra/Kis:144
aHNH 112.74 4 3 5 2011Kra/Kis:144
rCN 1.159 1 2 2011Kra/Kis:144
rCN 1.347 1 3 2011Kra/Kis:144
aCNC 178.22 2 1 3 2011Kra/Kis:144
picture of cyanamide

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-N 1
H-N 2

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.2207 0.0000
N2 -0.0846 1.3770 0.0000
N3 0.1400 -1.1190 0.0000
H4 -0.1938 -1.5650 0.8375
H5 -0.1938 -1.5650 -0.8375

Atom - Atom Distances (Å)

  C1 N2 N3 H4 H5
C11.15941.34701.98191.9819
N21.15942.50613.06093.0609
N31.34702.50611.00591.0059
H41.98193.06091.00591.6751
H51.98193.06091.00591.6751

Calculated geometries for NH2CN (cyanamide).
References
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squib reference DOI
1986Bir/Win:382 M BIrk, M Winnewisser "The Rotation-Vibration Spectrum of Gaseous Cyanamide (H2NCN)" Chem. Phys. Lett. 123(5), 382-385, 1986 10.1016/0009-2614(86)80026-4
2011Kra/Kis:144 A Krasnicki, Z Kisiel, W Jabs, BP Winnewisser, M Winnewisser "Analysis of the mm- and submm-wave rotational spectra of isotopic cyanamide: New isotopologues and molecular geometry" J. Mol. Spect. 267 (2011) 144-149 10.1016/j.jms.2011.03.005

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