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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

BLYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4238 0.0000   0.3218 0.2758 0.0000
C2 1.4663 0.9965 0.0000   -0.1973 1.7618 0.0000
C3 1.4844 2.5651 0.0000   0.9820 2.7962 0.0000
C4 -0.0014 -1.1601 0.0000   -0.8800 -0.7558 0.0000
N5 -2.5338 -2.1677 0.0000   0.0025 -3.3345 0.0000
C6 -1.4040 -1.7284 0.0000   -0.3990 -2.1907 0.0000
H7 2.5286 2.9377 0.0000   0.5856 3.8315 0.0000
H8 -0.5466 0.7857 0.8978   0.9523 0.0961 0.8978
H9 -0.5466 0.7857 -0.8978   0.9523 0.0961 -0.8978
H10 2.0061 0.6195 0.8964   -0.8348 1.9265 0.8964
H11 2.0061 0.6195 -0.8964   -0.8348 1.9265 -0.8964
H12 0.9715 2.9627 -0.8988   1.6177 2.6654 -0.8988
H13 0.9715 2.9627 0.8988   1.6177 2.6654 0.8988
H14 0.5369 -1.5405 -0.9002   -1.5191 -0.5946 -0.9002
H15 0.5369 -1.5405 0.9002   -1.5191 -0.5946 0.9002
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5741 2.6055 1.5839 3.6244 2.5696 3.5656 1.1117 1.1117 2.2060 2.2060 2.8631 2.8631 2.2264 2.2264
C2 1.5741 1.5687 2.6086 5.1003 3.9577 2.2129 2.2141 2.2141 1.1122 1.1122 2.2178 2.2178 2.8478 2.8478
C3 2.6055 1.5687 4.0105 6.2085 5.1746 1.1087 2.8456 2.8456 2.2048 2.2048 1.1086 1.1086 4.3086 4.3086
C4 1.5839 2.6086 4.0105 2.7255 1.5134 4.8158 2.2112 2.2112 2.8285 2.8285 4.3303 4.3303 1.1157 1.1157
N5 3.6244 5.1003 6.2085 2.7255 1.2123 7.1898 3.6712 3.6712 5.4021 5.4021 6.2782 6.2782 3.2608 3.2608
C6 2.5696 3.9577 5.1746 1.5134 1.2123 6.1022 2.8039 2.8039 4.2361 4.2361 5.3345 5.3345 2.1477 2.1477
H7 3.5656 2.2129 1.1087 4.8158 7.1898 6.1022 3.8593 3.8593 2.5398 2.5398 1.7980 1.7980 4.9831 4.9831
H8 1.1117 2.2141 2.8456 2.2112 3.6712 2.8039 3.8593 1.7956 2.5581 3.1246 3.2050 2.6540 3.1333 2.5661
H9 1.1117 2.2141 2.8456 2.2112 3.6712 2.8039 3.8593 1.7956 3.1246 2.5581 2.6540 3.2050 2.5661 3.1333
H10 2.2060 1.1122 2.2048 2.8285 5.4021 4.2361 2.5398 2.5581 3.1246 1.7928 3.1279 2.5614 3.1705 2.6123
H11 2.2060 1.1122 2.2048 2.8285 5.4021 4.2361 2.5398 3.1246 2.5581 1.7928 2.5614 3.1279 2.6123 3.1705
H12 2.8631 2.2178 1.1086 4.3303 6.2782 5.3345 1.7980 3.2050 2.6540 3.1279 2.5614 1.7976 4.5241 4.8686
H13 2.8631 2.2178 1.1086 4.3303 6.2782 5.3345 1.7980 2.6540 3.2050 2.5614 3.1279 1.7976 4.8686 4.5241
H14 2.2264 2.8478 4.3086 1.1157 3.2608 2.1477 4.9831 3.1333 2.5661 3.1705 2.6123 4.5241 4.8686 1.8004
H15 2.2264 2.8478 4.3086 1.1157 3.2608 2.1477 4.9831 2.5661 3.1333 2.6123 3.1705 4.8686 4.5241 1.8004
Maximum atom distance is 7.1898Å 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 111.997 C1 C4 C6 112.106
C2 C1 C4 111.383 C4 C6 N5 179.192
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.196 C1 C2 H11 109.196
C1 C4 H14 109.909 C1 C4 H15 109.909
C2 C1 H8 109.851 C2 C1 H9 109.851
C2 C3 H7 110.301 C2 C3 H12 110.687
C2 C3 H13 110.687 C3 C2 H10 109.470
C3 C2 H11 109.470 C4 C1 H8 108.971
C4 C1 H9 108.971 C6 C4 H14 108.608
C6 C4 H15 108.608 H7 C3 H12 108.374
H7 C3 H13 108.374 H8 C1 H9 107.733
H10 C2 H11 107.402 H12 C3 H13 108.339
H14 C4 H15 107.580

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