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Geometry for C5H6 (Bicyclo[2.1.0]pent-2-ene) 1A' CS

1910171554
InChI=1S/C5H6/c1-2-5-3-4(1)5/h1-2,4-5H,3H2 INChIKey=CGKPQMCLTLUAOW-UHFFFAOYSA-N

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2678 1.0570 0.6749   1.0839 0.6749 0.1194
C2 -0.2678 1.0570 -0.6749   1.0839 -0.6749 0.1194
C3 -0.2678 -0.4624 0.7610   -0.3393 0.7610 -0.4128
C4 -0.2678 -0.4624 -0.7610   -0.3393 -0.7610 -0.4128
C5 0.9236 -1.0109 0.0000   -1.2704 0.0000 0.5110
H6 -0.1189 1.8273 1.4288   1.7532 1.4288 0.5287
H7 -0.1189 1.8273 -1.4288   1.7532 -1.4288 0.5287
H8 -0.8858 -1.0834 1.4038   -0.7045 1.4038 -1.2092
H9 -0.8858 -1.0834 -1.4038   -0.7045 -1.4038 -1.2092
H10 1.8638 -0.4599 0.0000   -1.0836 0.0000 1.5847
H11 1.0310 -2.0975 0.0000   -2.3257 0.0000 0.2310
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3499 1.5219 2.0906 2.4802 1.0880 2.2453 2.3440 3.0470 2.7019 3.4775
C2 1.3499 2.0906 1.5219 2.4802 2.2453 1.0880 3.0470 2.3440 2.7019 3.4775
C3 1.5219 2.0906 1.5220 1.5164 2.3897 3.1718 1.0866 2.3353 2.2634 2.2225
C4 2.0906 1.5219 1.5220 1.5164 3.1718 2.3897 2.3353 1.0866 2.2634 2.2225
C5 2.4802 2.4802 1.5164 1.5164 3.3442 3.3442 2.2913 2.2913 1.0897 1.0919
H6 1.0880 2.2453 2.3897 3.1718 3.3442 2.8576 3.0101 4.1332 3.3472 4.3321
H7 2.2453 1.0880 3.1718 2.3897 3.3442 2.8576 4.1332 3.0101 3.3472 4.3321
H8 2.3440 3.0470 1.0866 2.3353 2.2913 3.0101 4.1332 2.8076 3.1495 2.5832
H9 3.0470 2.3440 2.3353 1.0866 2.2913 4.1332 3.0101 2.8076 3.1495 2.5832
H10 2.7019 2.7019 2.2634 2.2634 1.0897 3.3472 3.3472 3.1495 3.1495 1.8373
H11 3.4775 3.4775 2.2225 2.2225 1.0919 4.3321 4.3321 2.5832 2.5832 1.8373
Maximum atom distance is 4.3321Å between atoms H6 and H11.
picture of Bicyclo[2.1.0]pent-2-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 93.241 C1 C3 C4 86.759
C1 C3 C5 109.434 C2 C1 C3 93.241
C2 C4 C3 86.759 C2 C4 C5 109.434
C3 C4 C5 59.878 C3 C5 C4 60.245
C4 C3 C5 59.878
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.859 C1 C3 H8 127.156
C2 C1 H6 133.859 C2 C4 H9 127.156
C3 C1 H6 131.884 C3 C4 H9 126.269
C3 C5 H10 119.669 C3 C5 H11 115.922
C4 C2 H7 131.884 C4 C3 H8 126.269
C4 C5 H10 119.669 C4 C5 H11 115.922
C5 C3 H8 122.484 C5 C4 H9 122.484
H10 C5 H11 114.734

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