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Geometry for C7H10 (Norbornene) 1A' CS

1910171554
InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2 INChIKey=JFNLZVQOOSMTJK-UHFFFAOYSA-N

wB97X-D/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1259 0.7877 0.0000   0.0425 0.0000 1.3734
C2 0.2213 0.2490 1.1200   0.0871 1.1200 0.3215
C3 0.2213 0.2490 -1.1200   0.0871 -1.1200 0.3215
C4 -1.1210 0.7826 0.6649   1.2687 0.6649 -0.5095
C5 -1.1210 0.7826 -0.6649   1.2687 -0.6649 -0.5095
C6 0.2213 -1.2687 0.7755   -1.1827 0.7755 -0.5095
C7 0.2213 -1.2687 -0.7755   -1.1827 -0.7755 -0.5095
H8 1.2029 1.8739 0.0000   0.9092 0.0000 2.0327
H9 2.1225 0.3421 0.0000   -0.8760 0.0000 1.9633
H10 0.5051 0.4765 2.1438   0.1221 2.1438 0.6836
H11 0.5051 0.4765 -2.1438   0.1221 -2.1438 0.6836
H12 -1.9526 1.0006 1.3195   1.9065 1.3195 -1.0858
H13 -1.9526 1.0006 -1.3195   1.9065 -1.3195 -1.0858
H14 1.1189 -1.7456 1.1699   -2.0733 1.1699 -0.0198
H15 1.1189 -1.7456 -1.1699   -2.0733 -1.1699 -0.0198
H16 -0.6418 -1.7797 1.1980   -1.1377 1.1980 -1.5116
H17 -0.6418 -1.7797 -1.1980   -1.1377 -1.1980 -1.5116
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5372 1.5372 2.3433 2.3433 2.3766 2.3766 1.0889 1.0916 2.2535 2.2535 3.3561 3.3561 2.7904 2.7904 3.3394 3.3394
C2 1.5372 2.2401 1.5146 2.2962 1.5562 2.4282 2.2042 2.2085 1.0865 3.2841 2.3088 3.3529 2.1878 3.1667 2.2060 3.1990
C3 1.5372 2.2401 2.2962 1.5146 2.4282 1.5562 2.2042 2.2085 3.2841 1.0865 3.3529 2.3088 3.1667 2.1878 3.1990 2.2060
C4 2.3433 1.5146 2.2962 1.3298 2.4539 2.8433 2.6521 3.3401 2.2193 3.2599 1.0805 2.1626 3.4153 3.8439 2.6607 3.2040
C5 2.3433 2.2962 1.5146 1.3298 2.8433 2.4539 2.6521 3.3401 3.2599 2.2193 2.1626 1.0805 3.8439 3.4153 3.2040 2.6607
C6 2.3766 1.5562 2.4282 2.4539 2.8433 1.5511 3.3824 2.6097 2.2357 3.4131 3.1893 3.7769 1.0902 2.1949 1.0884 2.2138
C7 2.3766 2.4282 1.5562 2.8433 2.4539 1.5511 3.3824 2.6097 3.4131 2.2357 3.7769 3.1893 2.1949 1.0902 2.2138 1.0884
H8 1.0889 2.2042 2.2042 2.6521 2.6521 3.3824 3.3824 1.7866 2.6525 2.6525 3.5300 3.5300 3.8048 3.8048 4.2646 4.2646
H9 1.0916 2.2085 2.2085 3.3401 3.3401 2.6097 2.6097 1.7866 2.6889 2.6889 4.3336 4.3336 2.5951 2.5951 3.6849 3.6849
H10 2.2535 1.0865 3.2841 2.2193 3.2599 2.2357 3.4131 2.6525 2.6889 4.2877 2.6447 4.2789 2.5027 4.0368 2.7019 4.1921
H11 2.2535 3.2841 1.0865 3.2599 2.2193 3.4131 2.2357 2.6525 2.6889 4.2877 4.2789 2.6447 4.0368 2.5027 4.1921 2.7019
H12 3.3561 2.3088 3.3529 1.0805 2.1626 3.1893 3.7769 3.5300 4.3336 2.6447 4.2789 2.6390 4.1229 4.8138 3.0762 3.9732
H13 3.3561 3.3529 2.3088 2.1626 1.0805 3.7769 3.1893 3.5300 4.3336 4.2789 2.6447 2.6390 4.8138 4.1229 3.9732 3.0762
H14 2.7904 2.1878 3.1667 3.4153 3.8439 1.0902 2.1949 3.8048 2.5951 2.5027 4.0368 4.1229 4.8138 2.3398 1.7612 2.9509
H15 2.7904 3.1667 2.1878 3.8439 3.4153 2.1949 1.0902 3.8048 2.5951 4.0368 2.5027 4.8138 4.1229 2.3398 2.9509 1.7612
H16 3.3394 2.2060 3.1990 2.6607 3.2040 1.0884 2.2138 4.2646 3.6849 2.7019 4.1921 3.0762 3.9732 1.7612 2.9509 2.3960
H17 3.3394 3.1990 2.2060 3.2040 2.6607 2.2138 1.0884 4.2646 3.6849 4.1921 2.7019 3.9732 3.0762 2.9509 1.7612 2.3960
Maximum atom distance is 4.8138Å between atoms H12 and H15.
picture of Norbornene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 100.319 C1 C2 C6 100.396
C1 C3 C5 100.319 C1 C3 C7 100.396
C2 C1 C3 93.543 C2 C4 C5 107.488
C2 C6 C7 102.789 C3 C5 C4 107.488
C3 C7 C6 102.789 C4 C2 C6 106.085
C5 C3 C7 106.085
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 117.356 C1 C3 H11 117.356
C2 C1 H8 113.027 C2 C1 H9 113.215
C2 C4 H12 124.828 C2 C6 H14 110.279
C2 C6 H16 111.838 C3 C1 H8 113.027
C3 C1 H9 113.215 C3 C5 H13 124.828
C3 C7 H15 110.279 C3 C7 H17 111.838
C4 C2 H10 116.157 C4 C5 H13 127.289
C5 C3 H11 116.157 C5 C4 H12 127.289
C6 C2 H10 114.384 C6 C7 H15 111.206
C6 C7 H17 112.840 C7 C3 H11 114.384
C7 C6 H14 111.206 C7 C6 H16 112.840
H8 C1 H9 110.035 H14 C6 H16 107.878
H15 C7 H17 107.878

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