return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

mPW1PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1239 0.7902 0.0000   0.0492 0.0000 1.3730
C2 0.2219 0.2495 1.1228   0.0880 1.1228 0.3221
C3 0.2219 0.2495 -1.1228   0.0880 -1.1228 0.3221
C4 -1.1216 0.7835 0.6689   1.2684 0.6689 -0.5126
C5 -1.1216 0.7835 -0.6689   1.2684 -0.6689 -0.5126
C6 0.2219 -1.2702 0.7760   -1.1856 0.7760 -0.5069
C7 0.2219 -1.2702 -0.7760   -1.1856 -0.7760 -0.5069
H8 1.1942 1.8813 0.0000   0.9253 0.0000 2.0271
H9 2.1290 0.3527 0.0000   -0.8658 0.0000 1.9767
H10 0.5116 0.4776 2.1503   0.1212 2.1503 0.6893
H11 0.5116 0.4776 -2.1503   0.1212 -2.1503 0.6893
H12 -1.9575 0.9961 1.3263   1.9026 1.3263 -1.0972
H13 -1.9575 0.9961 -1.3263   1.9026 -1.3263 -1.0972
H14 1.1217 -1.7521 1.1723   -2.0803 1.1723 -0.0157
H15 1.1217 -1.7521 -1.1723   -2.0803 -1.1723 -0.0157
H16 -0.6426 -1.7854 1.2021   -1.1458 1.2021 -1.5125
H17 -0.6426 -1.7854 -1.2021   -1.1458 -1.2021 -1.5125
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5384 1.5384 2.3430 2.3430 2.3793 2.3793 1.0933 1.0962 2.2575 2.2575 3.3610 3.3610 2.7996 2.7996 3.3465 3.3465
C2 1.5384 2.2457 1.5153 2.3023 1.5588 2.4321 2.2066 2.2155 1.0916 3.2938 2.3127 3.3624 2.1950 3.1754 2.2123 3.2083
C3 1.5384 2.2457 2.3023 1.5153 2.4321 1.5588 2.2066 2.2155 3.2938 1.0916 3.3624 2.3127 3.1754 2.1950 3.2083 2.2123
C4 2.3430 1.5153 2.3023 1.3378 2.4564 2.8479 2.6486 3.3465 2.2260 3.2724 1.0845 2.1737 3.4226 3.8537 2.6669 3.2139
C5 2.3430 2.3023 1.5153 1.3378 2.8479 2.4564 2.6486 3.3465 3.2724 2.2260 2.1737 1.0845 3.8537 3.4226 3.2139 2.6669
C6 2.3793 1.5588 2.4321 2.4564 2.8479 1.5520 3.3882 2.6217 2.2422 3.4208 3.1920 3.7823 1.0949 2.1995 1.0928 2.2194
C7 2.3793 2.4321 1.5588 2.8479 2.4564 1.5520 3.3882 2.6217 3.4208 2.2422 3.7823 3.1920 2.1995 1.0949 2.2194 1.0928
H8 1.0933 2.2066 2.2066 2.6486 2.6486 3.3882 3.3882 1.7918 2.6570 2.6570 3.5321 3.5321 3.8185 3.8185 4.2736 4.2736
H9 1.0962 2.2155 2.2155 3.3465 3.3465 2.6217 2.6217 1.7918 2.6935 2.6935 4.3442 4.3442 2.6113 2.6113 3.7011 3.7011
H10 2.2575 1.0916 3.2938 2.2260 3.2724 2.2422 3.4208 2.6570 2.6935 4.3005 2.6541 4.2956 2.5100 4.0476 2.7115 4.2061
H11 2.2575 3.2938 1.0916 3.2724 2.2260 3.4208 2.2422 2.6570 2.6935 4.3005 4.2956 2.6541 4.0476 2.5100 4.2061 2.7115
H12 3.3610 2.3127 3.3624 1.0845 2.1737 3.1920 3.7823 3.5321 4.3442 2.6541 4.2956 2.6527 4.1301 4.8246 3.0791 3.9823
H13 3.3610 3.3624 2.3127 2.1737 1.0845 3.7823 3.1920 3.5321 4.3442 4.2956 2.6541 2.6527 4.8246 4.1301 3.9823 3.0791
H14 2.7996 2.1950 3.1754 3.4226 3.8537 1.0949 2.1995 3.8185 2.6113 2.5100 4.0476 4.1301 4.8246 2.3446 1.7649 2.9583
H15 2.7996 3.1754 2.1950 3.8537 3.4226 2.1995 1.0949 3.8185 2.6113 4.0476 2.5100 4.8246 4.1301 2.3446 2.9583 1.7649
H16 3.3465 2.2123 3.2083 2.6669 3.2139 1.0928 2.2194 4.2736 3.7011 2.7115 4.2061 3.0791 3.9823 1.7649 2.9583 2.4041
H17 3.3465 3.2083 2.2123 3.2139 2.6669 2.2194 1.0928 4.2736 3.7011 4.2061 2.7115 3.9823 3.0791 2.9583 1.7649 2.4041
Maximum atom distance is 4.8246Å 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 100.214 C1 C2 C6 100.387
C1 C3 C5 100.214 C1 C3 C7 100.387
C2 C1 C3 93.748 C2 C4 C5 107.431
C2 C6 C7 102.856 C3 C5 C4 107.431
C3 C7 C6 102.856 C4 C2 C6 106.077
C5 C3 C7 106.077
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 117.250 C1 C3 H11 117.250
C2 C1 H8 112.859 C2 C1 H9 113.410
C2 C4 H12 124.812 C2 C6 H14 110.395
C2 C6 H16 111.891 C3 C1 H8 112.859
C3 C1 H9 113.410 C3 C5 H13 124.812
C3 C7 H15 110.395 C3 C7 H17 111.891
C4 C2 H10 116.334 C4 C5 H13 127.314
C5 C3 H11 116.334 C5 C4 H12 127.314
C6 C2 H10 114.405 C6 C7 H15 111.220
C6 C7 H17 112.946 C7 C3 H11 114.405
C7 C6 H14 111.220 C7 C6 H16 112.946
H8 C1 H9 109.837 H14 C6 H16 107.549
H15 C7 H17 107.549

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