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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

B1B95/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2680 1.0481 0.6715   0.5335 -0.4879 1.0481
C2 -0.2680 1.0481 -0.6715   -0.7228 -0.0134 1.0481
C3 -0.2680 -0.4612 0.7564   0.6129 -0.5179 -0.4612
C4 -0.2680 -0.4612 -0.7564   -0.8023 0.0166 -0.4612
C5 0.9247 -0.9984 0.0000   0.3267 0.8651 -0.9984
H6 -0.1296 1.8169 1.4240   1.2864 -0.6244 1.8169
H7 -0.1296 1.8169 -1.4240   -1.3780 0.3819 1.8169
H8 -0.8771 -1.0877 1.3958   0.9959 -1.3137 -1.0877
H9 -0.8771 -1.0877 -1.3958   -1.6157 -0.3274 -1.0877
H10 1.8516 -0.4312 0.0000   0.6542 1.7322 -0.4312
H11 1.0444 -2.0803 0.0000   0.3690 0.9771 -2.0803
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3429 1.5117 2.0777 2.4620 1.0846 2.2363 2.3361 3.0342 2.6706 3.4584
C2 1.3429 2.0777 1.5117 2.4620 2.2363 1.0846 3.0342 2.3361 2.6706 3.4584
C3 1.5117 2.0777 1.5128 1.5110 2.3779 3.1564 1.0828 2.3228 2.2507 2.2172
C4 2.0777 1.5117 1.5128 1.5110 3.1564 2.3779 2.3228 1.0828 2.2507 2.2172
C5 2.4620 2.4620 1.5110 1.5110 3.3264 3.3264 2.2810 2.2810 1.0867 1.0885
H6 1.0846 2.2363 2.3779 3.1564 3.3264 2.8480 2.9994 4.1166 3.3177 4.3121
H7 2.2363 1.0846 3.1564 2.3779 3.3264 2.8480 4.1166 2.9994 3.3177 4.3121
H8 2.3361 3.0342 1.0828 2.3228 2.2810 2.9994 4.1166 2.7916 3.1345 2.5741
H9 3.0342 2.3361 2.3228 1.0828 2.2810 4.1166 2.9994 2.7916 3.1345 2.5741
H10 2.6706 2.6706 2.2507 2.2507 1.0867 3.3177 3.3177 3.1345 3.1345 1.8360
H11 3.4584 3.4584 2.2172 2.2172 1.0885 4.3121 4.3121 2.5741 2.5741 1.8360
Maximum atom distance is 4.3121Å 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 93.221 C1 C3 C4 86.779
C1 C3 C5 109.075 C2 C1 C3 93.221
C2 C4 C3 86.779 C2 C4 C5 109.075
C3 C4 C5 59.961 C3 C5 C4 60.078
C4 C3 C5 59.961
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.933 C1 C3 H8 127.651
C2 C1 H6 133.933 C2 C4 H9 127.651
C3 C1 H6 131.965 C3 C4 H9 126.195
C3 C5 H10 119.191 C3 C5 H11 116.114
C4 C2 H7 131.965 C4 C3 H8 126.195
C4 C5 H10 119.191 C4 C5 H11 116.114
C5 C3 H8 122.275 C5 C4 H9 122.275
H10 C5 H11 115.148

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