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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

HF/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.2815   -0.2815 0.0000 0.0000
C2 0.0000 0.0000 1.2004   1.2004 0.0000 0.0000
C3 0.0000 1.4567 -0.7657   -0.7657 1.4567 0.0000
C4 1.2615 -0.7283 -0.7657   -0.7657 -0.7283 1.2615
C5 -1.2615 -0.7283 -0.7657   -0.7657 -0.7283 -1.2615
N6 0.0000 0.0000 2.3281   2.3281 0.0000 0.0000
H7 0.0000 1.4765 -1.8487   -1.8487 1.4765 0.0000
H8 1.2787 -0.7383 -1.8487   -1.8487 -0.7383 1.2787
H9 -1.2787 -0.7383 -1.8487   -1.8487 -0.7383 -1.2787
H10 -0.8770 1.9840 -0.4137   -0.4137 1.9840 -0.8770
H11 0.8770 1.9840 -0.4137   -0.4137 1.9840 0.8770
H12 2.1567 -0.2325 -0.4137   -0.4137 -0.2325 2.1567
H13 1.2797 -1.7515 -0.4137   -0.4137 -1.7515 1.2797
H14 -1.2797 -1.7515 -0.4137   -0.4137 -1.7515 -1.2797
H15 -2.1567 -0.2325 -0.4137   -0.4137 -0.2325 -2.1567
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4819 1.5350 1.5350 1.5350 2.6096 2.1532 2.1532 2.1532 2.1732 2.1732 2.1732 2.1732 2.1732 2.1732
C2 1.4819 2.4469 2.4469 2.4469 1.1277 3.3877 3.3877 3.3877 2.7038 2.7038 2.7038 2.7038 2.7038 2.7038
C3 1.5350 2.4469 2.5230 2.5230 3.4195 1.0832 2.7615 2.7615 1.0822 1.0822 2.7620 3.4719 3.4719 2.7620
C4 1.5350 2.4469 2.5230 2.5230 3.4195 2.7615 1.0832 2.7615 3.4719 2.7620 1.0822 1.0822 2.7620 3.4719
C5 1.5350 2.4469 2.5230 2.5230 3.4195 2.7615 2.7615 1.0832 2.7620 3.4719 3.4719 2.7620 1.0822 1.0822
N6 2.6096 1.1277 3.4195 3.4195 3.4195 4.4300 4.4300 4.4300 3.4961 3.4961 3.4961 3.4961 3.4961 3.4961
H7 2.1532 3.3877 1.0832 2.7615 2.7615 4.4300 2.5574 2.5574 1.7567 1.7567 3.1034 3.7573 3.7573 3.1034
H8 2.1532 3.3877 2.7615 1.0832 2.7615 4.4300 2.5574 2.5574 3.7573 3.1034 1.7567 1.7567 3.1034 3.7573
H9 2.1532 3.3877 2.7615 2.7615 1.0832 4.4300 2.5574 2.5574 3.1034 3.7573 3.7573 3.1034 1.7567 1.7567
H10 2.1732 2.7038 1.0822 3.4719 2.7620 3.4961 1.7567 3.7573 3.1034 1.7541 3.7572 4.3134 3.7572 2.5594
H11 2.1732 2.7038 1.0822 2.7620 3.4719 3.4961 1.7567 3.1034 3.7573 1.7541 2.5594 3.7572 4.3134 3.7572
H12 2.1732 2.7038 2.7620 1.0822 3.4719 3.4961 3.1034 1.7567 3.7573 3.7572 2.5594 1.7541 3.7572 4.3134
H13 2.1732 2.7038 3.4719 1.0822 2.7620 3.4961 3.7573 1.7567 3.1034 4.3134 3.7572 1.7541 2.5594 3.7572
H14 2.1732 2.7038 3.4719 2.7620 1.0822 3.4961 3.7573 3.1034 1.7567 3.7572 4.3134 3.7572 2.5594 1.7541
H15 2.1732 2.7038 2.7620 3.4719 1.0822 3.4961 3.1034 3.7573 1.7567 2.5594 3.7572 4.3134 3.7572 1.7541
Maximum atom distance is 4.4300Å 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 108.385
C2 C1 C4 108.385 C2 C1 C5 108.385
C3 C1 C4 110.535 C3 C1 C5 110.535
C4 C1 C5 110.535
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.435 C1 C3 H10 111.090
C1 C3 H11 111.090 C1 C4 H8 109.435
C1 C4 H12 111.090 C1 C4 H13 111.090
C1 C5 H9 109.435 C1 C5 H14 111.090
C1 C5 H15 111.090 H7 C3 H10 108.436
H7 C3 H11 108.436 H8 C4 H12 108.436
H8 C4 H13 108.436 H9 C5 H14 108.436
H9 C5 H15 108.436 H10 C3 H11 108.274
H12 C4 H13 108.273 H14 C5 H15 108.273

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