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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
MP2/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1424 |
0.8112 |
0.0000 |
|
0.6229 |
0.9576 |
0.8112 |
| C2 |
0.2285 |
0.2558 |
1.1445 |
|
1.0840 |
-0.4325 |
0.2558 |
| C3 |
0.2285 |
0.2558 |
-1.1445 |
|
-0.8348 |
0.8156 |
0.2558 |
| C4 |
-1.1421 |
0.7796 |
0.6771 |
|
-0.0551 |
-1.3266 |
0.7796 |
| C5 |
-1.1421 |
0.7796 |
-0.6771 |
|
-1.1903 |
-0.5882 |
0.7796 |
| C6 |
0.2285 |
-1.2860 |
0.7906 |
|
0.7873 |
-0.2395 |
-1.2860 |
| C7 |
0.2285 |
-1.2860 |
-0.7906 |
|
-0.5381 |
0.6226 |
-1.2860 |
| H8 |
1.1848 |
1.9040 |
0.0000 |
|
0.6460 |
0.9932 |
1.9040 |
| H9 |
2.1474 |
0.3734 |
0.0000 |
|
1.1709 |
1.8002 |
0.3734 |
| H10 |
0.5103 |
0.4914 |
2.1714 |
|
2.0985 |
-0.7562 |
0.4914 |
| H11 |
0.5103 |
0.4914 |
-2.1714 |
|
-1.5420 |
1.6117 |
0.4914 |
| H12 |
-1.9772 |
0.9937 |
1.3342 |
|
0.0404 |
-2.3849 |
0.9937 |
| H13 |
-1.9772 |
0.9937 |
-1.3342 |
|
-2.1964 |
-0.9300 |
0.9937 |
| H14 |
1.1336 |
-1.7663 |
1.1787 |
|
1.6061 |
0.3076 |
-1.7663 |
| H15 |
1.1336 |
-1.7663 |
-1.1787 |
|
-0.3700 |
1.5929 |
-1.7663 |
| H16 |
-0.6497 |
-1.7873 |
1.2064 |
|
0.6571 |
-1.2025 |
-1.7873 |
| H17 |
-0.6497 |
-1.7873 |
-1.2064 |
|
-1.3656 |
0.1131 |
-1.7873 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5664 |
1.5664 |
2.3829 |
2.3829 |
2.4204 |
2.4204 |
1.0937 |
1.0963 |
2.2840 |
2.2840 |
3.3977 |
3.3977 |
2.8342 |
2.8342 |
3.3792 |
3.3792 |
| C2 |
1.5664 |
| 2.2890 |
1.5399 |
2.3391 |
1.5819 |
2.4742 |
2.2229 |
2.2374 |
1.0906 |
3.3362 |
2.3336 |
3.3990 |
2.2156 |
3.2101 |
2.2247 |
3.2361 |
| C3 |
1.5664 |
2.2890 |
| 2.3391 |
1.5399 |
2.4742 |
1.5819 |
2.2229 |
2.2374 |
3.3362 |
1.0906 |
3.3990 |
2.3336 |
3.2101 |
2.2156 |
3.2361 |
2.2247 |
| C4 |
2.3829 |
1.5399 |
2.3391 |
|
1.3542 |
2.4816 |
2.8809 |
2.6715 |
3.3830 |
2.2464 |
3.3057 |
1.0840 |
2.1882 |
3.4514 |
3.8864 |
2.6668 |
3.2217 |
| C5 |
2.3829 |
2.3391 |
1.5399 |
1.3542 |
| 2.8809 |
2.4816 |
2.6715 |
3.3830 |
3.3057 |
2.2464 |
2.1882 |
1.0840 |
3.8864 |
3.4514 |
3.2217 |
2.6668 |
| C6 |
2.4204 |
1.5819 |
2.4742 |
2.4816 |
2.8809 |
|
1.5812 |
3.4228 |
2.6572 |
2.2684 |
3.4659 |
3.2183 |
3.8179 |
1.0957 |
2.2199 |
1.0934 |
2.2385 |
| C7 |
2.4204 |
2.4742 |
1.5819 |
2.8809 |
2.4816 |
1.5812 |
| 3.4228 |
2.6572 |
3.4659 |
2.2684 |
3.8179 |
3.2183 |
2.2199 |
1.0957 |
2.2385 |
1.0934 |
| H8 |
1.0937 |
2.2229 |
2.2229 |
2.6715 |
2.6715 |
3.4228 |
3.4228 |
| 1.8082 |
2.6768 |
2.6768 |
3.5506 |
3.5506 |
3.8552 |
3.8552 |
4.2950 |
4.2950 |
| H9 |
1.0963 |
2.2374 |
2.2374 |
3.3830 |
3.3830 |
2.6572 |
2.6572 |
1.8082 |
| 2.7220 |
2.7220 |
4.3792 |
4.3792 |
2.6448 |
2.6448 |
3.7347 |
3.7347 |
| H10 |
2.2840 |
1.0906 |
3.3362 |
2.2464 |
3.3057 |
2.2684 |
3.4659 |
2.6768 |
2.7220 |
| 4.3429 |
2.6722 |
4.3277 |
2.5439 |
4.0877 |
2.7331 |
4.2366 |
| H11 |
2.2840 |
3.3362 |
1.0906 |
3.3057 |
2.2464 |
3.4659 |
2.2684 |
2.6768 |
2.7220 |
4.3429 |
| 4.3277 |
2.6722 |
4.0877 |
2.5439 |
4.2366 |
2.7331 |
| H12 |
3.3977 |
2.3336 |
3.3990 |
1.0840 |
2.1882 |
3.2183 |
3.8179 |
3.5506 |
4.3792 |
2.6722 |
4.3277 |
| 2.6683 |
4.1615 |
4.8589 |
3.0842 |
3.9938 |
| H13 |
3.3977 |
3.3990 |
2.3336 |
2.1882 |
1.0840 |
3.8179 |
3.2183 |
3.5506 |
4.3792 |
4.3277 |
2.6722 |
2.6683 |
| 4.8589 |
4.1615 |
3.9938 |
3.0842 |
| H14 |
2.8342 |
2.2156 |
3.2101 |
3.4514 |
3.8864 |
1.0957 |
2.2199 |
3.8552 |
2.6448 |
2.5439 |
4.0877 |
4.1615 |
4.8589 |
| 2.3573 |
1.7837 |
2.9782 |
| H15 |
2.8342 |
3.2101 |
2.2156 |
3.8864 |
3.4514 |
2.2199 |
1.0957 |
3.8552 |
2.6448 |
4.0877 |
2.5439 |
4.8589 |
4.1615 |
2.3573 |
| 2.9782 |
1.7837 |
| H16 |
3.3792 |
2.2247 |
3.2361 |
2.6668 |
3.2217 |
1.0934 |
2.2385 |
4.2950 |
3.7347 |
2.7331 |
4.2366 |
3.0842 |
3.9938 |
1.7837 |
2.9782 |
| 2.4129 |
| H17 |
3.3792 |
3.2361 |
2.2247 |
3.2217 |
2.6668 |
2.2385 |
1.0934 |
4.2950 |
3.7347 |
4.2366 |
2.7331 |
3.9938 |
3.0842 |
2.9782 |
1.7837 |
2.4129 |
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Maximum atom distance is 4.8589Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.186 |
|
C1 |
C2 |
C6 |
100.492 |
|
C1 |
C3 |
C5 |
100.186 |
|
C1 |
C3 |
C7 |
100.492 |
|
C2 |
C1 |
C3 |
93.888 |
|
C2 |
C4 |
C5 |
107.670 |
|
C2 |
C6 |
C7 |
102.929 |
|
C3 |
C5 |
C4 |
107.670 |
|
C3 |
C7 |
C6 |
102.929 |
|
C4 |
C2 |
C6 |
105.286 |
|
C5 |
C3 |
C7 |
105.286 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.427 |
|
C1 |
C3 |
H11 |
117.427 |
|
C2 |
C1 |
H8 |
112.146 |
|
C2 |
C1 |
H9 |
113.159 |
|
C2 |
C4 |
H12 |
124.670 |
|
C2 |
C6 |
H14 |
110.362 |
|
C2 |
C6 |
H16 |
111.208 |
|
C3 |
C1 |
H8 |
112.146 |
|
C3 |
C1 |
H9 |
113.159 |
|
C3 |
C5 |
H13 |
124.670 |
|
C3 |
C7 |
H15 |
110.362 |
|
C3 |
C7 |
H17 |
111.208 |
|
C4 |
C2 |
H10 |
116.248 |
|
C4 |
C5 |
H13 |
127.315 |
|
C5 |
C3 |
H11 |
116.248 |
|
C5 |
C4 |
H12 |
127.315 |
|
C6 |
C2 |
H10 |
114.916 |
|
C6 |
C7 |
H15 |
110.744 |
|
C6 |
C7 |
H17 |
112.353 |
|
C7 |
C3 |
H11 |
114.916 |
|
C7 |
C6 |
H14 |
110.744 |
|
C7 |
C6 |
H16 |
112.353 |
|
H8 |
C1 |
H9 |
111.311 |
|
H14 |
C6 |
H16 |
109.140 |
|
H15 |
C7 |
H17 |
109.140 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.