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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 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
HF/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3506 |
|
0.0000 |
0.0000 |
1.3506 |
| C2 |
0.0000 |
1.1141 |
0.2724 |
|
0.0000 |
1.1141 |
0.2724 |
| C3 |
0.0000 |
-1.1141 |
0.2724 |
|
0.0000 |
-1.1141 |
0.2724 |
| C4 |
1.2394 |
0.6592 |
-0.5198 |
|
1.2394 |
0.6592 |
-0.5198 |
| C5 |
1.2394 |
-0.6592 |
-0.5198 |
|
1.2394 |
-0.6592 |
-0.5198 |
| C6 |
-1.2394 |
0.6592 |
-0.5198 |
|
-1.2394 |
0.6592 |
-0.5198 |
| C7 |
-1.2394 |
-0.6592 |
-0.5198 |
|
-1.2394 |
-0.6592 |
-0.5198 |
| H8 |
-0.8909 |
0.0000 |
1.9681 |
|
-0.8909 |
0.0000 |
1.9681 |
| H9 |
0.8909 |
0.0000 |
1.9681 |
|
0.8909 |
0.0000 |
1.9681 |
| H10 |
0.0000 |
2.1425 |
0.6061 |
|
0.0000 |
2.1425 |
0.6061 |
| H11 |
0.0000 |
-2.1425 |
0.6061 |
|
0.0000 |
-2.1425 |
0.6061 |
| H12 |
1.9299 |
1.3185 |
-1.0111 |
|
1.9299 |
1.3185 |
-1.0111 |
| H13 |
1.9299 |
-1.3185 |
-1.0111 |
|
1.9299 |
-1.3185 |
-1.0111 |
| H14 |
-1.9299 |
1.3185 |
-1.0111 |
|
-1.9299 |
1.3185 |
-1.0111 |
| H15 |
-1.9299 |
-1.3185 |
-1.0111 |
|
-1.9299 |
-1.3185 |
-1.0111 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5504 |
1.5504 |
2.3386 |
2.3386 |
2.3386 |
2.3386 |
1.0840 |
1.0840 |
2.2682 |
2.2682 |
3.3227 |
3.3227 |
3.3227 |
3.3227 |
| C2 |
1.5504 |
| 2.2282 |
1.5397 |
2.3039 |
1.5397 |
2.3039 |
2.2160 |
2.2160 |
1.0812 |
3.2736 |
2.3267 |
3.3599 |
2.3267 |
3.3599 |
| C3 |
1.5504 |
2.2282 |
| 2.3039 |
1.5397 |
2.3039 |
1.5397 |
2.2160 |
2.2160 |
3.2736 |
1.0812 |
3.3599 |
2.3267 |
3.3599 |
2.3267 |
| C4 |
2.3386 |
1.5397 |
2.3039 |
|
1.3183 |
2.4789 |
2.8076 |
3.3411 |
2.5973 |
2.2370 |
3.2639 |
1.0737 |
2.1516 |
3.2742 |
3.7679 |
| C5 |
2.3386 |
2.3039 |
1.5397 |
1.3183 |
| 2.8076 |
2.4789 |
3.3411 |
2.5973 |
3.2639 |
2.2370 |
2.1516 |
1.0737 |
3.7679 |
3.2742 |
| C6 |
2.3386 |
1.5397 |
2.3039 |
2.4789 |
2.8076 |
|
1.3183 |
2.5973 |
3.3411 |
2.2370 |
3.2639 |
3.2742 |
3.7679 |
1.0737 |
2.1516 |
| C7 |
2.3386 |
2.3039 |
1.5397 |
2.8076 |
2.4789 |
1.3183 |
| 2.5973 |
3.3411 |
3.2639 |
2.2370 |
3.7679 |
3.2742 |
2.1516 |
1.0737 |
| H8 |
1.0840 |
2.2160 |
2.2160 |
3.3411 |
3.3411 |
2.5973 |
2.5973 |
| 1.7818 |
2.6906 |
2.6906 |
4.3094 |
4.3094 |
3.4197 |
3.4197 |
| H9 |
1.0840 |
2.2160 |
2.2160 |
2.5973 |
2.5973 |
3.3411 |
3.3411 |
1.7818 |
| 2.6906 |
2.6906 |
3.4197 |
3.4197 |
4.3094 |
4.3094 |
| H10 |
2.2682 |
1.0812 |
3.2736 |
2.2370 |
3.2639 |
2.2370 |
3.2639 |
2.6906 |
2.6906 |
| 4.2850 |
2.6493 |
4.2800 |
2.6493 |
4.2800 |
| H11 |
2.2682 |
3.2736 |
1.0812 |
3.2639 |
2.2370 |
3.2639 |
2.2370 |
2.6906 |
2.6906 |
4.2850 |
| 4.2800 |
2.6493 |
4.2800 |
2.6493 |
| H12 |
3.3227 |
2.3267 |
3.3599 |
1.0737 |
2.1516 |
3.2742 |
3.7679 |
4.3094 |
3.4197 |
2.6493 |
4.2800 |
| 2.6370 |
3.8597 |
4.6745 |
| H13 |
3.3227 |
3.3599 |
2.3267 |
2.1516 |
1.0737 |
3.7679 |
3.2742 |
4.3094 |
3.4197 |
4.2800 |
2.6493 |
2.6370 |
| 4.6745 |
3.8597 |
| H14 |
3.3227 |
2.3267 |
3.3599 |
3.2742 |
3.7679 |
1.0737 |
2.1516 |
3.4197 |
4.3094 |
2.6493 |
4.2800 |
3.8597 |
4.6745 |
| 2.6370 |
| H15 |
3.3227 |
3.3599 |
2.3267 |
3.7679 |
3.2742 |
2.1516 |
1.0737 |
3.4197 |
4.3094 |
4.2800 |
2.6493 |
4.6745 |
3.8597 |
2.6370 |
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Maximum atom distance is 4.6745Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
98.366 |
|
C1 |
C2 |
C6 |
98.366 |
|
C1 |
C3 |
C5 |
98.366 |
|
C1 |
C3 |
C7 |
98.366 |
|
C2 |
C1 |
C3 |
91.873 |
|
C2 |
C4 |
C5 |
107.185 |
|
C2 |
C6 |
C7 |
107.185 |
|
C3 |
C5 |
C4 |
107.185 |
|
C3 |
C7 |
C6 |
107.185 |
|
C4 |
C2 |
C6 |
107.217 |
|
C5 |
C3 |
C7 |
107.217 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.955 |
|
C1 |
C3 |
H11 |
117.955 |
|
C2 |
C1 |
H8 |
113.340 |
|
C2 |
C1 |
H9 |
113.340 |
|
C2 |
C4 |
H12 |
124.864 |
|
C2 |
C6 |
H14 |
124.864 |
|
C3 |
C1 |
H8 |
113.340 |
|
C3 |
C1 |
H9 |
113.340 |
|
C3 |
C5 |
H13 |
124.864 |
|
C3 |
C7 |
H15 |
124.864 |
|
C4 |
C2 |
H10 |
116.095 |
|
C4 |
C5 |
H13 |
127.886 |
|
C5 |
C3 |
H11 |
116.095 |
|
C5 |
C4 |
H12 |
127.886 |
|
C6 |
C2 |
H10 |
116.095 |
|
C6 |
C7 |
H15 |
127.886 |
|
C7 |
C3 |
H11 |
116.095 |
|
C7 |
C6 |
H14 |
127.886 |
|
H8 |
C1 |
H9 |
110.543 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.