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Geometry for C7H8 (Norbornadiene) 1A1 C2V

1910171554
InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2 INChIKey=SJYNFBVQFBRSIB-UHFFFAOYSA-N

HF/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3506   0.0000 0.0000 1.3506
C2 0.0000 1.1141 0.2724   0.0000 1.1141 0.2724
C3 0.0000 -1.1141 0.2724   0.0000 -1.1141 0.2724
C4 1.2394 0.6592 -0.5198   1.2394 0.6592 -0.5198
C5 1.2394 -0.6592 -0.5198   1.2394 -0.6592 -0.5198
C6 -1.2394 0.6592 -0.5198   -1.2394 0.6592 -0.5198
C7 -1.2394 -0.6592 -0.5198   -1.2394 -0.6592 -0.5198
H8 -0.8909 0.0000 1.9681   -0.8909 0.0000 1.9681
H9 0.8909 0.0000 1.9681   0.8909 0.0000 1.9681
H10 0.0000 2.1425 0.6061   0.0000 2.1425 0.6061
H11 0.0000 -2.1425 0.6061   0.0000 -2.1425 0.6061
H12 1.9299 1.3185 -1.0111   1.9299 1.3185 -1.0111
H13 1.9299 -1.3185 -1.0111   1.9299 -1.3185 -1.0111
H14 -1.9299 1.3185 -1.0111   -1.9299 1.3185 -1.0111
H15 -1.9299 -1.3185 -1.0111   -1.9299 -1.3185 -1.0111
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5504 1.5504 2.3386 2.3386 2.3386 2.3386 1.0840 1.0840 2.2682 2.2682 3.3227 3.3227 3.3227 3.3227
C2 1.5504 2.2282 1.5397 2.3039 1.5397 2.3039 2.2160 2.2160 1.0812 3.2736 2.3267 3.3599 2.3267 3.3599
C3 1.5504 2.2282 2.3039 1.5397 2.3039 1.5397 2.2160 2.2160 3.2736 1.0812 3.3599 2.3267 3.3599 2.3267
C4 2.3386 1.5397 2.3039 1.3183 2.4789 2.8076 3.3411 2.5973 2.2370 3.2639 1.0737 2.1516 3.2742 3.7679
C5 2.3386 2.3039 1.5397 1.3183 2.8076 2.4789 3.3411 2.5973 3.2639 2.2370 2.1516 1.0737 3.7679 3.2742
C6 2.3386 1.5397 2.3039 2.4789 2.8076 1.3183 2.5973 3.3411 2.2370 3.2639 3.2742 3.7679 1.0737 2.1516
C7 2.3386 2.3039 1.5397 2.8076 2.4789 1.3183 2.5973 3.3411 3.2639 2.2370 3.7679 3.2742 2.1516 1.0737
H8 1.0840 2.2160 2.2160 3.3411 3.3411 2.5973 2.5973 1.7818 2.6906 2.6906 4.3094 4.3094 3.4197 3.4197
H9 1.0840 2.2160 2.2160 2.5973 2.5973 3.3411 3.3411 1.7818 2.6906 2.6906 3.4197 3.4197 4.3094 4.3094
H10 2.2682 1.0812 3.2736 2.2370 3.2639 2.2370 3.2639 2.6906 2.6906 4.2850 2.6493 4.2800 2.6493 4.2800
H11 2.2682 3.2736 1.0812 3.2639 2.2370 3.2639 2.2370 2.6906 2.6906 4.2850 4.2800 2.6493 4.2800 2.6493
H12 3.3227 2.3267 3.3599 1.0737 2.1516 3.2742 3.7679 4.3094 3.4197 2.6493 4.2800 2.6370 3.8597 4.6745
H13 3.3227 3.3599 2.3267 2.1516 1.0737 3.7679 3.2742 4.3094 3.4197 4.2800 2.6493 2.6370 4.6745 3.8597
H14 3.3227 2.3267 3.3599 3.2742 3.7679 1.0737 2.1516 3.4197 4.3094 2.6493 4.2800 3.8597 4.6745 2.6370
H15 3.3227 3.3599 2.3267 3.7679 3.2742 2.1516 1.0737 3.4197 4.3094 4.2800 2.6493 4.6745 3.8597 2.6370
Maximum atom distance is 4.6745Å between atoms H12 and H15.
picture of Norbornadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 98.366 C1 C2 C6 98.366
C1 C3 C5 98.366 C1 C3 C7 98.366
C2 C1 C3 91.873 C2 C4 C5 107.185
C2 C6 C7 107.185 C3 C5 C4 107.185
C3 C7 C6 107.185 C4 C2 C6 107.217
C5 C3 C7 107.217
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 117.955 C1 C3 H11 117.955
C2 C1 H8 113.340 C2 C1 H9 113.340
C2 C4 H12 124.864 C2 C6 H14 124.864
C3 C1 H8 113.340 C3 C1 H9 113.340
C3 C5 H13 124.864 C3 C7 H15 124.864
C4 C2 H10 116.095 C4 C5 H13 127.886
C5 C3 H11 116.095 C5 C4 H12 127.886
C6 C2 H10 116.095 C6 C7 H15 127.886
C7 C3 H11 116.095 C7 C6 H14 127.886
H8 C1 H9 110.543

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