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Geometry for C5H7N (Cyclobutanecarbonitrile) 1A' CS

1910171554
InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2 INChIKey=GFBLFDSCAKHHGX-UHFFFAOYSA-N

BLYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.6281 2.1447 0.0000   -0.8672 1.3779 2.1447
C2 0.7334 1.3833 0.0000   -0.3907 0.6207 1.3833
C3 -0.3559 0.4063 0.0000   0.1896 -0.3012 0.4063
C4 -0.8461 -1.7283 0.0000   0.4507 -0.7161 -1.7283
C5 -0.3559 -0.7282 1.0969   1.1179 0.2831 -0.7282
C6 -0.3559 -0.7282 -1.0969   -0.7387 -0.8855 -0.7282
H7 -1.3187 0.9432 0.0000   0.7024 -1.1160 0.9432
H8 -1.9422 -1.8326 0.0000   1.0346 -1.6438 -1.8326
H9 -0.3987 -2.7325 0.0000   0.2124 -0.3374 -2.7325
H10 0.6671 -0.9502 1.4338   0.8581 1.3283 -0.9502
H11 -0.9945 -0.5602 1.9759   2.2020 0.2108 -0.5602
H12 0.6671 -0.9502 -1.4338   -1.5688 -0.1992 -0.9502
H13 -0.9945 -0.5602 -1.9759   -1.1425 -1.8942 -0.5602
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13
N1 1.1748 2.6378 4.5959 3.6596 3.6596 3.1823 5.3447 5.2816 3.5436 4.2542 3.5436 4.2542
C2 1.1748 1.4632 3.4896 2.6169 2.6169 2.0988 4.1835 4.2687 2.7395 3.2660 2.7395 3.2660
C3 2.6378 1.4632 2.1903 1.5781 1.5781 1.1023 2.7440 3.1392 2.2231 2.2904 2.2231 2.2904
C4 4.5959 3.4896 2.1903 1.5633 1.5633 2.7131 1.1011 1.0993 2.2251 2.3002 2.2251 2.3002
C5 3.6596 2.6169 1.5781 1.5633 2.1937 2.2189 2.2225 2.2853 1.0997 1.0994 2.7386 3.1429
C6 3.6596 2.6169 1.5781 1.5633 2.1937 2.2189 2.2225 2.2853 2.7386 3.1429 1.0997 1.0994
H7 3.1823 2.0988 1.1023 2.7131 2.2189 2.2189 2.8450 3.7892 3.0958 2.5039 3.0958 2.5039
H8 5.3447 4.1835 2.7440 1.1011 2.2225 2.2225 2.8450 1.7867 3.1053 2.5341 3.1053 2.5341
H9 5.2816 4.2687 3.1392 1.0993 2.2853 2.2853 3.7892 1.7867 2.5236 2.9964 2.5236 2.9964
H10 3.5436 2.7395 2.2231 2.2251 1.0997 2.7386 3.0958 3.1053 2.5236 1.7908 2.8676 3.8130
H11 4.2542 3.2660 2.2904 2.3002 1.0994 3.1429 2.5039 2.5341 2.9964 1.7908 3.8130 3.9518
H12 3.5436 2.7395 2.2231 2.2251 2.7386 1.0997 3.0958 3.1053 2.5236 2.8676 3.8130 1.7908
H13 4.2542 3.2660 2.2904 2.3002 3.1429 1.0994 2.5039 2.5341 2.9964 3.8130 3.9518 1.7908
Maximum atom distance is 5.3447Å between atoms N1 and H8.
picture of Cyclobutanecarbonitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 178.515 C2 C3 C5 118.685
C2 C3 C6 118.685 C3 C5 C4 88.411
C3 C6 C4 88.411 C5 C3 C6 88.067
C5 C4 C6 89.120
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 108.967 C3 C5 H10 110.983
C3 C5 H11 116.479 C3 C6 H12 110.983
C3 C6 H13 116.479 C4 C5 H10 112.182
C4 C5 H11 118.465 C4 C6 H12 112.182
C4 C6 H13 118.465 C5 C3 H7 110.497
C5 C4 H8 111.886 C5 C4 H9 117.181
C6 C3 H7 110.497 C6 C4 H8 111.886
C6 C4 H9 117.181 H8 C4 H9 108.581
H10 C5 H11 109.039 H12 C6 H13 109.039

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