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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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1288 0.7961 0.0000   0.0515 0.0000 1.3804
C2 0.2229 0.2531 1.1278   0.0905 1.1278 0.3249
C3 0.2229 0.2531 -1.1278   0.0905 -1.1278 0.3249
C4 -1.1256 0.7826 0.6721   1.2699 0.6721 -0.5165
C5 -1.1256 0.7826 -0.6721   1.2699 -0.6721 -0.5165
C6 0.2229 -1.2746 0.7784   -1.1898 0.7784 -0.5084
C7 0.2229 -1.2746 -0.7784   -1.1898 -0.7784 -0.5084
H8 1.1953 1.8922 0.0000   0.9339 0.0000 2.0339
H9 2.1379 0.3564 0.0000   -0.8675 0.0000 1.9862
H10 0.5126 0.4811 2.1601   0.1236 2.1601 0.6921
H11 0.5126 0.4811 -2.1601   0.1236 -2.1601 0.6921
H12 -1.9686 0.9871 1.3316   1.9012 1.3316 -1.1115
H13 -1.9686 0.9871 -1.3316   1.9012 -1.3316 -1.1115
H14 1.1273 -1.7567 1.1769   -2.0873 1.1769 -0.0135
H15 1.1273 -1.7567 -1.1769   -2.0873 -1.1769 -0.0135
H16 -0.6459 -1.7905 1.2068   -1.1484 1.2068 -1.5180
H17 -0.6459 -1.7905 -1.2068   -1.1484 -1.2068 -1.5180
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5452 1.5452 2.3525 2.3525 2.3905 2.3905 1.0981 1.1007 2.2682 2.2682 3.3769 3.3769 2.8111 2.8111 3.3610 3.3610
C2 1.5452 2.2556 1.5187 2.3105 1.5670 2.4428 2.2145 2.2248 1.0961 3.3085 2.3201 3.3749 2.2044 3.1888 2.2220 3.2220
C3 1.5452 2.2556 2.3105 1.5187 2.4428 1.5670 2.2145 2.2248 3.3085 1.0961 3.3749 2.3201 3.1888 2.2044 3.2220 2.2220
C4 2.3525 1.5187 2.3105 1.3442 2.4620 2.8555 2.6588 3.3591 2.2335 3.2857 1.0897 2.1834 3.4319 3.8655 2.6715 3.2220
C5 2.3525 2.3105 1.5187 1.3442 2.8555 2.4620 2.6588 3.3591 3.2857 2.2335 2.1834 1.0897 3.8655 3.4319 3.2220 2.6715
C6 2.3905 1.5670 2.4428 2.4620 2.8555 1.5569 3.4029 2.6331 2.2528 3.4353 3.1975 3.7908 1.0996 2.2076 1.0975 2.2276
C7 2.3905 2.4428 1.5670 2.8555 2.4620 1.5569 3.4029 2.6331 3.4353 2.2528 3.7908 3.1975 2.2076 1.0996 2.2276 1.0975
H8 1.0981 2.2145 2.2145 2.6588 2.6588 3.4029 3.4029 1.8020 2.6689 2.6689 3.5500 3.5500 3.8346 3.8346 4.2905 4.2905
H9 1.1007 2.2248 2.2248 3.3591 3.3591 2.6331 2.6331 1.8020 2.7061 2.7061 4.3628 4.3628 2.6214 2.6214 3.7169 3.7169
H10 2.2682 1.0961 3.3085 2.2335 3.2857 2.2528 3.4353 2.6689 2.7061 4.3201 2.6644 4.3133 2.5204 4.0646 2.7224 4.2235
H11 2.2682 3.3085 1.0961 3.2857 2.2335 3.4353 2.2528 2.6689 2.7061 4.3201 4.3133 2.6644 4.0646 2.5204 4.2235 2.7224
H12 3.3769 2.3201 3.3749 1.0897 2.1834 3.1975 3.7908 3.5500 4.3628 2.6644 4.3133 2.6632 4.1397 4.8379 3.0791 3.9885
H13 3.3769 3.3749 2.3201 2.1834 1.0897 3.7908 3.1975 3.5500 4.3628 4.3133 2.6644 2.6632 4.8379 4.1397 3.9885 3.0791
H14 2.8111 2.2044 3.1888 3.4319 3.8655 1.0996 2.2076 3.8346 2.6214 2.5204 4.0646 4.1397 4.8379 2.3538 1.7737 2.9710
H15 2.8111 3.1888 2.2044 3.8655 3.4319 2.2076 1.0996 3.8346 2.6214 4.0646 2.5204 4.8379 4.1397 2.3538 2.9710 1.7737
H16 3.3610 2.2220 3.2220 2.6715 3.2220 1.0975 2.2276 4.2905 3.7169 2.7224 4.2235 3.0791 3.9885 1.7737 2.9710 2.4136
H17 3.3610 3.2220 2.2220 3.2220 2.6715 2.2276 1.0975 4.2905 3.7169 4.2235 2.7224 3.9885 3.0791 2.9710 1.7737 2.4136
Maximum atom distance is 4.8379Å 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 100.312 C1 C2 C6 100.363
C1 C3 C5 100.312 C1 C3 C7 100.363
C2 C1 C3 93.755 C2 C4 C5 107.462
C2 C6 C7 102.882 C3 C5 C4 107.462
C3 C7 C6 102.882 C4 C2 C6 105.842
C5 C3 C7 105.842
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 117.340 C1 C3 H11 117.340
C2 C1 H8 112.724 C2 C1 H9 113.396
C2 C4 H12 124.801 C2 C6 H14 110.285
C2 C6 H16 111.796 C3 C1 H8 112.724
C3 C1 H9 113.396 C3 C5 H13 124.801
C3 C7 H15 110.285 C3 C7 H17 111.796
C4 C2 H10 116.407 C4 C5 H13 127.245
C5 C3 H11 116.407 C5 C4 H12 127.245
C6 C2 H10 114.380 C6 C7 H15 111.244
C6 C7 H17 112.972 C7 C3 H11 114.380
C7 C6 H14 111.244 C7 C6 H16 112.972
H8 C1 H9 110.075 H14 C6 H16 107.666
H15 C7 H17 107.666

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