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Geometry for C5H9N (Pentanenitrile) 1A' CS

1910171554
InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 INChIKey=RFFFKMOABOFIDF-UHFFFAOYSA-N

HF/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.3495 0.0000   -0.2248 -0.2676 0.0000
C2 1.5037 0.6635 0.0000   -1.5781 0.4593 0.0000
C3 1.7895 2.1726 0.0000   -2.7676 -0.5122 0.0000
C4 -0.2661 -1.1694 0.0000   0.9560 0.7242 0.0000
N5 -2.8324 -1.7073 0.0000   3.2669 -0.5149 0.0000
C6 -1.7175 -1.4803 0.0000   2.2672 0.0285 0.0000
H7 2.8592 2.3670 0.0000   -3.7117 0.0270 0.0000
H8 -0.4722 0.7933 0.8730   -0.1488 -0.9111 0.8730
H9 -0.4722 0.7933 -0.8730   -0.1488 -0.9111 -0.8730
H10 1.9697 0.2073 0.8729   -1.6414 1.1083 0.8729
H11 1.9697 0.2073 -0.8729   -1.6414 1.1083 -0.8729
H12 1.3647 2.6524 -0.8790   -2.7511 -1.1529 -0.8790
H13 1.3647 2.6524 0.8790   -2.7511 -1.1529 0.8790
H14 0.1700 -1.6400 -0.8755   0.9248 1.3650 -0.8755
H15 0.1700 -1.6400 0.8755   0.9248 1.3650 0.8755
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5361 2.5546 1.5420 3.5004 2.5095 3.4993 1.0873 1.0873 2.1591 2.1591 2.8176 2.8176 2.1802 2.1802
C2 1.5361 1.5359 2.5479 4.9419 3.8693 2.1770 2.1640 2.1640 1.0896 1.0896 2.1790 2.1790 2.8020 2.8020
C3 2.5546 1.5359 3.9235 6.0345 5.0638 1.0872 2.7892 2.7892 2.1579 2.1579 1.0878 1.0878 4.2338 4.2338
C4 1.5420 2.5479 3.9235 2.6221 1.4843 4.7195 2.1580 2.1580 2.7670 2.7670 4.2472 4.2472 1.0854 1.0854
N5 3.5004 4.9419 6.0345 2.6221 1.1379 6.9996 3.5477 3.5477 5.2429 5.2429 6.1152 6.1152 3.1282 3.1282
C6 2.5095 3.8693 5.0638 1.4843 1.1379 5.9789 2.7354 2.7354 4.1479 4.1479 5.2299 5.2299 2.0867 2.0867
H7 3.4993 2.1770 1.0872 4.7195 6.9996 5.9789 3.7863 3.7863 2.4935 2.4935 1.7571 1.7571 4.9045 4.9045
H8 1.0873 2.1640 2.7892 2.1580 3.5477 2.7354 3.7863 1.7461 2.5112 3.0585 3.1464 2.6135 3.0644 2.5166
H9 1.0873 2.1640 2.7892 2.1580 3.5477 2.7354 3.7863 1.7461 3.0585 2.5112 2.6135 3.1464 2.5166 3.0644
H10 2.1591 1.0896 2.1579 2.7670 5.2429 4.1479 2.4935 2.5112 3.0585 1.7458 3.0682 2.5189 3.1158 2.5791
H11 2.1591 1.0896 2.1579 2.7670 5.2429 4.1479 2.4935 3.0585 2.5112 1.7458 2.5189 3.0682 2.5791 3.1158
H12 2.8176 2.1790 1.0878 4.2472 6.1152 5.2299 1.7571 3.1464 2.6135 3.0682 2.5189 1.7579 4.4556 4.7886
H13 2.8176 2.1790 1.0878 4.2472 6.1152 5.2299 1.7571 2.6135 3.1464 2.5189 3.0682 1.7579 4.7886 4.4556
H14 2.1802 2.8020 4.2338 1.0854 3.1282 2.0867 4.9045 3.0644 2.5166 3.1158 2.5791 4.4556 4.7886 1.7510
H15 2.1802 2.8020 4.2338 1.0854 3.1282 2.0867 4.9045 2.5166 3.0644 2.5791 3.1158 4.7886 4.4556 1.7510
Maximum atom distance is 6.9996Å between atoms N5 and H7.
picture of Pentanenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.518 C1 C4 C6 112.028
C2 C1 C4 111.732 C4 C6 N5 179.417
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.455 C1 C2 H11 109.455
C1 C4 H14 110.960 C1 C4 H15 110.960
C2 C1 H8 109.977 C2 C1 H9 109.977
C2 C3 H7 111.026 C2 C3 H12 111.149
C2 C3 H13 111.149 C3 C2 H10 109.377
C3 C2 H11 109.377 C4 C1 H8 109.096
C4 C1 H9 109.096 C6 C4 H14 107.581
C6 C4 H15 107.581 H7 C3 H12 107.776
H7 C3 H13 107.776 H8 C1 H9 106.831
H10 C2 H11 106.477 H12 C3 H13 107.807
H14 C4 H15 107.531

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