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Geometry for GeSe (phenyl cyanide) 1A1 C2V

1910171554
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H INChIKey=JFDZBHWFFUWGJE-UHFFFAOYSA-N

CISD/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 3.2009   3.2009 0.0000 0.0000
C2 0.0000 0.0000 2.0441   2.0441 0.0000 0.0000
C3 0.0000 0.0000 0.6073   0.6073 0.0000 0.0000
C4 0.0000 1.2126 -0.0902   -0.0902 1.2126 0.0000
C5 0.0000 -1.2126 -0.0902   -0.0902 -1.2126 0.0000
C6 0.0000 1.2080 -1.4815   -1.4815 1.2080 0.0000
C7 0.0000 -1.2080 -1.4815   -1.4815 -1.2080 0.0000
C8 0.0000 0.0000 -2.1780   -2.1780 0.0000 0.0000
H9 0.0000 2.1443 0.4560   0.4560 2.1443 0.0000
H10 0.0000 -2.1443 0.4560   0.4560 -2.1443 0.0000
H11 0.0000 2.1439 -2.0198   -2.0198 2.1439 0.0000
H12 0.0000 -2.1439 -2.0198   -2.0198 -2.1439 0.0000
H13 0.0000 0.0000 -3.2580   -3.2580 0.0000 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13
N1 1.1568 2.5936 3.5074 3.5074 4.8358 4.8358 5.3790 3.4832 3.4832 5.6438 5.6438 6.4589
C2 1.1568 1.4368 2.4547 2.4547 3.7269 3.7269 4.2222 2.6684 2.6684 4.5948 4.5948 5.3021
C3 2.5936 1.4368 1.3988 1.3988 2.4129 2.4129 2.7853 2.1496 2.1496 3.3909 3.3909 3.8653
C4 3.5074 2.4547 1.3988 2.4251 1.3914 2.7919 2.4144 1.0800 3.4010 2.1426 3.8716 3.3920
C5 3.5074 2.4547 1.3988 2.4251 2.7919 1.3914 2.4144 3.4010 1.0800 3.8716 2.1426 3.3920
C6 4.8358 3.7269 2.4129 1.3914 2.7919 2.4159 1.3944 2.1519 3.8719 1.0797 3.3948 2.1483
C7 4.8358 3.7269 2.4129 2.7919 1.3914 2.4159 1.3944 3.8719 2.1519 3.3948 1.0797 2.1483
C8 5.3790 4.2222 2.7853 2.4144 2.4144 1.3944 1.3944 3.3965 3.3965 2.1497 2.1497 1.0800
H9 3.4832 2.6684 2.1496 1.0800 3.4010 2.1519 3.8719 3.3965 4.2886 2.4758 4.9516 4.2886
H10 3.4832 2.6684 2.1496 3.4010 1.0800 3.8719 2.1519 3.3965 4.2886 4.9516 2.4758 4.2886
H11 5.6438 4.5948 3.3909 2.1426 3.8716 1.0797 3.3948 2.1497 2.4758 4.9516 4.2878 2.4758
H12 5.6438 4.5948 3.3909 3.8716 2.1426 3.3948 1.0797 2.1497 4.9516 2.4758 4.2878 2.4758
H13 6.4589 5.3021 3.8653 3.3920 3.3920 2.1483 2.1483 1.0800 4.2886 4.2886 2.4758 2.4758
Maximum atom distance is 6.4589Å between atoms N1 and H13.
picture of phenyl cyanide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 180.000 C2 C3 C4 119.907
C2 C3 C5 119.907 C3 C4 C6 119.717
C3 C5 C7 119.717 C4 C3 C5 120.187
C4 C6 C8 120.157 C5 C7 C8 120.157
C6 C8 C7 120.065
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C4 H9 119.717 C3 C5 H10 119.717
C4 C6 H11 119.714 C5 C7 H12 119.714
C6 C4 H9 120.566 C6 C8 H13 119.968
C7 C5 H10 120.566 C7 C8 H13 119.968
C8 C6 H11 120.129 C8 C7 H12 120.129

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