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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

PBEPBEultrafine/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3553   0.0000 0.0000 1.3553
C2 0.0000 1.1254 0.2722   0.0000 1.1254 0.2722
C3 0.0000 -1.1254 0.2722   0.0000 -1.1254 0.2722
C4 1.2470 0.6726 -0.5205   1.2470 0.6726 -0.5205
C5 1.2470 -0.6726 -0.5205   1.2470 -0.6726 -0.5205
C6 -1.2470 0.6726 -0.5205   -1.2470 0.6726 -0.5205
C7 -1.2470 -0.6726 -0.5205   -1.2470 -0.6726 -0.5205
H8 -0.9086 0.0000 1.9820   -0.9086 0.0000 1.9820
H9 0.9086 0.0000 1.9820   0.9086 0.0000 1.9820
H10 0.0000 2.1697 0.6184   0.0000 2.1697 0.6184
H11 0.0000 -2.1697 0.6184   0.0000 -2.1697 0.6184
H12 1.9386 1.3498 -1.0270   1.9386 1.3498 -1.0270
H13 1.9386 -1.3498 -1.0270   1.9386 -1.3498 -1.0270
H14 -1.9386 1.3498 -1.0270   -1.9386 1.3498 -1.0270
H15 -1.9386 -1.3498 -1.0270   -1.9386 -1.3498 -1.0270
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5620 1.5620 2.3508 2.3508 2.3508 2.3508 1.1037 1.1037 2.2914 2.2914 3.3550 3.3550 3.3550 3.3550
C2 1.5620 2.2508 1.5454 2.3273 1.5454 2.3273 2.2395 2.2395 1.1001 3.3132 2.3444 3.4019 2.3444 3.4019
C3 1.5620 2.2508 2.3273 1.5454 2.3273 1.5454 2.2395 2.2395 3.3132 1.1001 3.4019 2.3444 3.4019 2.3444
C4 2.3508 1.5454 2.3273 1.3453 2.4940 2.8337 3.3707 2.6133 2.2568 3.3062 1.0925 2.1967 3.2959 3.8072
C5 2.3508 2.3273 1.5454 1.3453 2.8337 2.4940 3.3707 2.6133 3.3062 2.2568 2.1967 1.0925 3.8072 3.2959
C6 2.3508 1.5454 2.3273 2.4940 2.8337 1.3453 2.6133 3.3707 2.2568 3.3062 3.2959 3.8072 1.0925 2.1967
C7 2.3508 2.3273 1.5454 2.8337 2.4940 1.3453 2.6133 3.3707 3.3062 2.2568 3.8072 3.2959 2.1967 1.0925
H8 1.1037 2.2395 2.2395 3.3707 3.3707 2.6133 2.6133 1.8172 2.7189 2.7189 4.3569 4.3569 3.4550 3.4550
H9 1.1037 2.2395 2.2395 2.6133 2.6133 3.3707 3.3707 1.8172 2.7189 2.7189 3.4550 3.4550 4.3569 4.3569
H10 2.2914 1.1001 3.3132 2.2568 3.3062 2.2568 3.3062 2.7189 2.7189 4.3393 2.6716 4.3419 2.6716 4.3419
H11 2.2914 3.3132 1.1001 3.3062 2.2568 3.3062 2.2568 2.7189 2.7189 4.3393 4.3419 2.6716 4.3419 2.6716
H12 3.3550 2.3444 3.4019 1.0925 2.1967 3.2959 3.8072 4.3569 3.4550 2.6716 4.3419 2.6997 3.8771 4.7245
H13 3.3550 3.4019 2.3444 2.1967 1.0925 3.8072 3.2959 4.3569 3.4550 4.3419 2.6716 2.6997 4.7245 3.8771
H14 3.3550 2.3444 3.4019 3.2959 3.8072 1.0925 2.1967 3.4550 4.3569 2.6716 4.3419 3.8771 4.7245 2.6997
H15 3.3550 3.4019 2.3444 3.8072 3.2959 2.1967 1.0925 3.4550 4.3569 4.3419 2.6716 4.7245 3.8771 2.6997
Maximum atom distance is 4.7245Å 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 98.313 C1 C2 C6 98.313
C1 C3 C5 98.313 C1 C3 C7 98.313
C2 C1 C3 92.193 C2 C4 C5 107.037
C2 C6 C7 107.037 C3 C5 C4 107.037
C3 C7 C6 107.037 C4 C2 C6 107.589
C5 C3 C7 107.589
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 117.754 C1 C3 H11 117.754
C2 C1 H8 113.185 C2 C1 H9 113.185
C2 C4 H12 124.542 C2 C6 H14 124.542
C3 C1 H8 113.185 C3 C1 H9 113.185
C3 C5 H13 124.542 C3 C7 H15 124.542
C4 C2 H10 116.072 C4 C5 H13 128.308
C5 C3 H11 116.072 C5 C4 H12 128.308
C6 C2 H10 116.072 C6 C7 H15 128.308
C7 C3 H11 116.072 C7 C6 H14 128.308
H8 C1 H9 110.812

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