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Geometry for CH3NCO (methylisocyante) 1A' Cs

1910171554
1S/C2H3NO/c1-3-2-4/h1H3 INChIKey=HAMGRBXTJNITHG-UHFFFAOYSA-N

B2PLYP/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3526 1.0919 0.0000   -0.1405 1.7326 0.0000
N2 0.0000 0.5896 0.0000   0.4273 0.4062 0.0000
C3 -0.5621 -0.4728 0.0000   0.0445 -0.7332 0.0000
O4 -1.2300 -1.4419 0.0000   -0.1976 -1.8849 0.0000
H5 1.3209 2.1767 0.0000   0.6675 2.4571 0.0000
H6 1.8880 0.7584 0.8870   -0.7511 1.8909 0.8870
H7 1.8880 0.7584 -0.8870   -0.7511 1.8909 -0.8870
Atom - Atom Distances (Å)
  C1 N2 C3 O4 H5 H6 H7
C1 1.4429 2.4727 3.6180 1.0852 1.0884 1.0884
N2 1.4429 1.2020 2.3748 2.0649 2.0928 2.0928
C3 2.4727 1.2020 1.1770 3.2505 2.8820 2.8820
O4 3.6180 2.3748 1.1770 4.4273 3.9180 3.9180
H5 1.0852 2.0649 3.2505 4.4273 1.7663 1.7663
H6 1.0884 2.0928 2.8820 3.9180 1.7663 1.7740
H7 1.0884 2.0928 2.8820 3.9180 1.7663 1.7740
Maximum atom distance is 4.4273Å between atoms O4 and H5.
picture of methylisocyante
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 C3 138.254 N2 C3 O4 173.301
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H5 108.702 N2 C1 H6 110.762
N2 C1 H7 110.762 H5 C1 H6 108.700
H5 C1 H7 108.700 H6 C1 H7 109.163

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.