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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

B3LYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4138 0.0000   0.3141 0.2693 0.0000
C2 1.4524 0.9356 0.0000   -0.2350 1.7116 0.0000
C3 1.5075 2.4780 0.0000   0.9001 2.7573 0.0000
C4 -0.0412 -1.1408 0.0000   -0.8393 -0.7737 0.0000
N5 -2.5001 -2.0558 0.0000   0.0664 -3.2361 0.0000
C6 -1.4059 -1.6583 0.0000   -0.3440 -2.1467 0.0000
H7 2.5440 2.8317 0.0000   0.4941 3.7745 0.0000
H8 -0.5283 0.7862 0.8852   0.9408 0.1106 0.8852
H9 -0.5283 0.7862 -0.8852   0.9408 0.1106 -0.8852
H10 1.9758 0.5482 0.8842   -0.8698 1.8568 0.8842
H11 1.9758 0.5482 -0.8842   -0.8698 1.8568 -0.8842
H12 1.0071 2.8811 -0.8878   1.5319 2.6397 -0.8878
H13 1.0071 2.8811 0.8878   1.5319 2.6397 0.8878
H14 0.4851 -1.5207 -0.8851   -1.4702 -0.6214 -0.8851
H15 0.4851 -1.5207 0.8851   -1.4702 -0.6214 0.8851
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5433 2.5561 1.5551 3.5141 2.5040 3.5098 1.0961 1.0961 2.1688 2.1688 2.8089 2.8089 2.1819 2.1819
C2 1.5433 1.5434 2.5577 4.9568 3.8598 2.1879 2.1747 2.1747 1.0981 1.0981 2.1844 2.1844 2.7843 2.7843
C3 2.5561 1.5434 3.9362 6.0512 5.0594 1.0952 2.7912 2.7912 2.1738 2.1738 1.0960 1.0960 4.2212 4.2212
C4 1.5551 2.5577 3.9362 2.6236 1.4596 4.7396 2.1758 2.1758 2.7753 2.7753 4.2500 4.2500 1.0976 1.0976
N5 3.5141 4.9568 6.0512 2.6236 1.1641 7.0236 3.5705 3.5705 5.2532 5.2532 6.1206 6.1206 3.1593 3.1593
C6 2.5040 3.8598 5.0594 1.4596 1.1641 5.9802 2.7440 2.7440 4.1336 4.1336 5.2170 5.2170 2.0925 2.0925
H7 3.5098 2.1879 1.0952 4.7396 7.0236 5.9802 3.7957 3.7957 2.5139 2.5139 1.7756 1.7756 4.8955 4.8955
H8 1.0961 2.1747 2.7912 2.1758 3.5705 2.7440 3.7957 1.7704 2.5154 3.0754 3.1448 2.5973 3.0794 2.5197
H9 1.0961 2.1747 2.7912 2.1758 3.5705 2.7440 3.7957 1.7704 3.0754 2.5154 2.5973 3.1448 2.5197 3.0794
H10 2.1688 1.0981 2.1738 2.7753 5.2532 4.1336 2.5139 2.5154 3.0754 1.7685 3.0856 2.5261 3.1037 2.5499
H11 2.1688 1.0981 2.1738 2.7753 5.2532 4.1336 2.5139 3.0754 2.5154 1.7685 2.5261 3.0856 2.5499 3.1037
H12 2.8089 2.1844 1.0960 4.2500 6.1206 5.2170 1.7756 3.1448 2.5973 3.0856 2.5261 1.7756 4.4326 4.7740
H13 2.8089 2.1844 1.0960 4.2500 6.1206 5.2170 1.7756 2.5973 3.1448 2.5261 3.0856 1.7756 4.7740 4.4326
H14 2.1819 2.7843 4.2212 1.0976 3.1593 2.0925 4.8955 3.0794 2.5197 3.1037 2.5499 4.4326 4.7740 1.7702
H15 2.1819 2.7843 4.2212 1.0976 3.1593 2.0925 4.8955 2.5197 3.0794 2.5499 3.1037 4.7740 4.4326 1.7702
Maximum atom distance is 7.0236Å 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 111.810 C1 C4 C6 112.287
C2 C1 C4 111.279 C4 C6 N5 179.195
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.226 C1 C2 H11 109.226
C1 C4 H14 109.470 C1 C4 H15 109.470
C2 C1 H8 109.801 C2 C1 H9 109.801
C2 C3 H7 110.893 C2 C3 H12 110.564
C2 C3 H13 110.564 C3 C2 H10 109.604
C3 C2 H11 109.604 C4 C1 H8 109.080
C4 C1 H9 109.080 C6 C4 H14 109.001
C6 C4 H15 109.001 H7 C3 H12 108.262
H7 C3 H13 108.262 H8 C1 H9 107.722
H10 C2 H11 107.262 H12 C3 H13 108.203
H14 C4 H15 107.492

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