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Geometry for C5H9N (Propanenitrile, 2,2-dimethyl-) 1A1 C3V

1910171554
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3 INChIKey=JAMNHZBIQDNHMM-UHFFFAOYSA-N

B1B95/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.2789   -0.2789 0.0000 0.0000
C2 0.0000 0.0000 1.1926   1.1926 0.0000 0.0000
C3 0.0000 1.4554 -0.7694   -0.7694 1.4554 0.0000
C4 1.2604 -0.7277 -0.7694   -0.7694 -0.7277 1.2604
C5 -1.2604 -0.7277 -0.7694   -0.7694 -0.7277 -1.2604
N6 0.0000 0.0000 2.3527   2.3527 0.0000 0.0000
H7 0.0000 1.4653 -1.8626   -1.8626 1.4653 0.0000
H8 1.2690 -0.7327 -1.8626   -1.8626 -0.7327 1.2690
H9 -1.2690 -0.7327 -1.8626   -1.8626 -0.7327 -1.2690
H10 -0.8856 1.9893 -0.4191   -0.4191 1.9893 -0.8856
H11 0.8856 1.9893 -0.4191   -0.4191 1.9893 0.8856
H12 2.1656 -0.2277 -0.4191   -0.4191 -0.2277 2.1656
H13 1.2800 -1.7616 -0.4191   -0.4191 -1.7616 1.2800
H14 -1.2800 -1.7616 -0.4191   -0.4191 -1.7616 -1.2800
H15 -2.1656 -0.2277 -0.4191   -0.4191 -0.2277 -2.1656
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4715 1.5358 1.5358 1.5358 2.6317 2.1576 2.1576 2.1576 2.1820 2.1820 2.1820 2.1820 2.1820 2.1820
C2 1.4715 2.4428 2.4428 2.4428 1.1602 3.3884 3.3884 3.3884 2.7091 2.7091 2.7091 2.7091 2.7091 2.7091
C3 1.5358 2.4428 2.5208 2.5208 3.4447 1.0933 2.7556 2.7556 1.0919 1.0919 2.7650 3.4800 3.4800 2.7650
C4 1.5358 2.4428 2.5208 2.5208 3.4447 2.7556 1.0933 2.7556 3.4800 2.7650 1.0919 1.0919 2.7650 3.4800
C5 1.5358 2.4428 2.5208 2.5208 3.4447 2.7556 2.7556 1.0933 2.7650 3.4800 3.4800 2.7650 1.0919 1.0919
N6 2.6317 1.1602 3.4447 3.4447 3.4447 4.4628 4.4628 4.4628 3.5249 3.5249 3.5249 3.5249 3.5249 3.5249
H7 2.1576 3.3884 1.0933 2.7556 2.7556 4.4628 2.5381 2.5381 1.7727 1.7727 3.1048 3.7597 3.7597 3.1048
H8 2.1576 3.3884 2.7556 1.0933 2.7556 4.4628 2.5381 2.5381 3.7597 3.1048 1.7727 1.7727 3.1048 3.7597
H9 2.1576 3.3884 2.7556 2.7556 1.0933 4.4628 2.5381 2.5381 3.1048 3.7597 3.7597 3.1048 1.7727 1.7727
H10 2.1820 2.7091 1.0919 3.4800 2.7650 3.5249 1.7727 3.7597 3.1048 1.7713 3.7716 4.3312 3.7716 2.5599
H11 2.1820 2.7091 1.0919 2.7650 3.4800 3.5249 1.7727 3.1048 3.7597 1.7713 2.5599 3.7716 4.3312 3.7716
H12 2.1820 2.7091 2.7650 1.0919 3.4800 3.5249 3.1048 1.7727 3.7597 3.7716 2.5599 1.7713 3.7716 4.3312
H13 2.1820 2.7091 3.4800 1.0919 2.7650 3.5249 3.7597 1.7727 3.1048 4.3312 3.7716 1.7713 2.5599 3.7716
H14 2.1820 2.7091 3.4800 2.7650 1.0919 3.5249 3.7597 3.1048 1.7727 3.7716 4.3312 3.7716 2.5599 1.7713
H15 2.1820 2.7091 2.7650 3.4800 1.0919 3.5249 3.1048 3.7597 1.7727 2.5599 3.7716 4.3312 3.7716 1.7713
Maximum atom distance is 4.4628Å between atoms N6 and H8.
picture of Propanenitrile, 2,2-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N6 180.000 C2 C1 C3 108.625
C2 C1 C4 108.625 C2 C1 C5 108.625
C3 C1 C4 110.304 C3 C1 C5 110.304
C4 C1 C5 110.304
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.148 C1 C3 H10 111.158
C1 C3 H11 111.158 C1 C4 H8 109.148
C1 C4 H12 111.158 C1 C4 H13 111.158
C1 C5 H9 109.148 C1 C5 H14 111.158
C1 C5 H15 111.158 H7 C3 H10 108.443
H7 C3 H11 108.443 H8 C4 H12 108.443
H8 C4 H13 108.443 H9 C5 H14 108.443
H9 C5 H15 108.443 H10 C3 H11 108.413
H12 C4 H13 108.413 H14 C5 H15 108.413

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