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Geometry for CH3CH2CH2CN (Butanenitrile) 1A' CS

1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N

B3LYP/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.5944 0.3514 0.0000   -2.5988 -0.3174 0.0000
C2 -1.4579 0.5183 0.0000   -1.5417 0.1320 0.0000
C3 0.0000 0.6429 0.0000   -0.1629 0.6219 0.0000
C4 0.7130 -0.7200 0.0000   0.8721 -0.5158 0.0000
C5 2.2327 -0.5658 0.0000   2.3032 0.0184 0.0000
H6 0.2890 1.2240 0.8770   -0.0306 1.2572 0.8770
H7 0.2890 1.2240 -0.8770   -0.0306 1.2572 -0.8770
H8 0.3924 -1.2877 0.8740   0.7059 -1.1462 0.8740
H9 0.3924 -1.2877 -0.8740   0.7059 -1.1462 -0.8740
H10 2.7209 -1.5403 0.0000   3.0224 -0.8007 0.0000
H11 2.5755 -0.0224 0.8830   2.4971 0.6308 0.8830
H12 2.5755 -0.0224 -0.8830   2.4971 0.6308 -0.8830
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1487 2.6108 3.4766 4.9135 3.1376 3.1376 3.5174 3.5174 5.6419 5.2581 5.2581
C2 1.1487 1.4633 2.4992 3.8465 2.0782 2.0782 2.7293 2.7293 4.6584 4.1642 4.1642
C3 2.6108 1.4633 1.5381 2.5388 1.0910 1.0910 2.1552 2.1552 3.4885 2.8028 2.8028
C4 3.4766 2.4992 1.5381 1.5275 2.1743 2.1743 1.0903 1.0903 2.1690 2.1761 2.1761
C5 4.9135 3.8465 2.5388 1.5275 2.7839 2.7839 2.1614 2.1614 1.0900 1.0920 1.0920
H6 3.1376 2.0782 1.0910 2.1743 2.7839 1.7540 2.5138 3.0635 3.7848 2.6042 3.1431
H7 3.1376 2.0782 1.0910 2.1743 2.7839 1.7540 3.0635 2.5138 3.7848 3.1431 2.6042
H8 3.5174 2.7293 2.1552 1.0903 2.1614 2.5138 3.0635 1.7479 2.4999 2.5232 3.0746
H9 3.5174 2.7293 2.1552 1.0903 2.1614 3.0635 2.5138 1.7479 2.4999 3.0746 2.5232
H10 5.6419 4.6584 3.4885 2.1690 1.0900 3.7848 3.7848 2.4999 2.4999 1.7620 1.7620
H11 5.2581 4.1642 2.8028 2.1761 1.0920 2.6042 3.1431 2.5232 3.0746 1.7620 1.7659
H12 5.2581 4.1642 2.8028 2.1761 1.0920 3.1431 2.6042 3.0746 2.5232 1.7620 1.7659
Maximum atom distance is 5.6419Å between atoms N1 and H10.
picture of Butanenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 176.533 C2 C3 C4 112.731
C3 C4 C5 111.822
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.015 C2 C3 H7 108.015
C3 C4 H8 108.971 C3 C4 H9 108.971
C4 C3 H6 110.435 C4 C3 H7 110.435
C4 C5 H10 110.816 C4 C5 H11 111.258
C4 C5 H12 111.258 C5 C4 H8 110.184
C5 C4 H9 110.184 H6 C3 H7 107.000
H8 C4 H9 106.556 H10 C5 H11 107.714
H10 C5 H12 107.714 H11 C5 H12 107.920

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