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Geometry for C5H7N ((Z)-2-Pentenenitrile) 1A C1

1910171554
InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3- INChIKey=ISBHMJZRKAFTGE-ARJAWSKDSA-N

B3LYP/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.7753 -0.1096 -0.0824   1.7705 -0.1679 -0.0872
N2 -2.5140 -1.0533 -0.0211   2.4788 -1.1338 -0.0143
C3 -0.8909 1.0486 -0.1635   0.9234 1.0168 -0.1824
H4 -1.3662 1.9888 -0.4828   1.4274 1.9365 -0.5174
C5 0.4276 1.0047 0.1295   -0.3946 1.0198 0.1160
H6 1.0143 1.9328 0.0356   -0.9515 1.9647 0.0104
C7 1.1988 -0.2406 0.5773   -1.2036 -0.1933 0.5851
H8 0.5034 -1.0927 0.6644   -0.5356 -1.0660 0.6825
H9 1.6296 -0.0498 1.5788   -1.6239 0.0261 1.5852
C10 2.3556 -0.5950 -0.4103   -2.3751 -0.5249 -0.3929
H11 1.9563 -0.8209 -1.4107   -1.9874 -0.7783 -1.3912
H12 3.0635 0.2435 -0.4969   -3.0561 0.3346 -0.4894
H13 2.9022 -1.4776 -0.0447   -2.9483 -1.3839 -0.0122
Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 C7 H8 H9 C10 H11 H12 H13
C1 1.2000 1.4595 2.1751 2.4778 3.4593 3.0492 2.5917 3.7890 4.1722 4.0243 4.8694 4.8736
N2 1.2000 2.6594 3.2841 3.5932 4.6226 3.8475 3.0946 4.5537 4.9065 4.6871 5.7460 5.4329
C3 1.4595 2.6594 1.1009 1.3514 2.1098 2.5647 2.6860 3.2550 3.6471 3.6272 4.0493 4.5588
H4 2.1751 3.2841 1.1009 2.1357 2.4369 3.5600 3.7825 4.1691 4.5313 4.4491 4.7612 5.5161
C5 2.4778 3.5932 1.3514 2.1357 1.1019 1.5317 2.1659 2.1581 2.5627 2.8358 2.8142 3.5094
H6 3.4593 4.6226 2.1098 2.4369 1.1019 2.2474 3.1321 2.5866 2.8961 3.2499 2.7086 3.8989
C7 3.0492 3.8475 2.5647 3.5600 1.5317 2.2474 1.1033 1.1068 1.5617 2.2051 2.2057 2.1951
H8 2.5917 3.0946 2.6860 3.7825 2.1659 3.1321 1.1033 1.7866 2.1984 2.5477 3.1126 2.5308
H9 3.7890 4.5537 3.2550 4.1691 2.1581 2.5866 1.1068 1.7866 2.1865 3.1046 2.5398 2.5088
C10 4.1722 4.9065 3.6471 4.5313 2.5627 2.8961 1.5617 2.1984 2.1865 1.1005 1.1008 1.1007
H11 4.0243 4.6871 3.6272 4.4491 2.8358 3.2499 2.2051 2.5477 3.1046 1.1005 1.7871 1.7866
H12 4.8694 5.7460 4.0493 4.7612 2.8142 2.7086 2.2057 3.1126 2.5398 1.1008 1.7871 1.7868
H13 4.8736 5.4329 4.5588 5.5161 3.5094 3.8989 2.1951 2.5308 2.5088 1.1007 1.7866 1.7868
Maximum atom distance is 5.7460Å between atoms N2 and H12.
picture of (Z)-2-Pentenenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C5 123.603 N2 C1 C3 179.270
C3 C5 C7 125.523 C5 C7 C10 111.873
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H4 115.610 C3 C5 H6 118.269
H4 C3 C5 120.787 C5 C7 H8 109.493
C5 C7 H9 108.685 H6 C5 C7 116.207
C7 C10 H11 110.652 C7 C10 H12 110.687
C7 C10 H13 109.863 H8 C7 H9 107.875
H8 C7 C10 109.971 H9 C7 C10 108.848
H11 C10 H12 108.556 H11 C10 H13 108.510
H12 C10 H13 108.510

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