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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1234 |
0.7927 |
0.0000 |
|
0.0470 |
0.0000 |
1.3741 |
| C2 |
0.2227 |
0.2524 |
1.1233 |
|
0.0890 |
1.1233 |
0.3246 |
| C3 |
0.2227 |
0.2524 |
-1.1233 |
|
0.0890 |
-1.1233 |
0.3246 |
| C4 |
-1.1217 |
0.7766 |
0.6728 |
|
1.2645 |
0.6728 |
-0.5123 |
| C5 |
-1.1217 |
0.7766 |
-0.6728 |
|
1.2645 |
-0.6728 |
-0.5123 |
| C6 |
0.2227 |
-1.2671 |
0.7765 |
|
-1.1818 |
0.7765 |
-0.5085 |
| C7 |
0.2227 |
-1.2671 |
-0.7765 |
|
-1.1818 |
-0.7765 |
-0.5085 |
| H8 |
1.1876 |
1.8821 |
0.0000 |
|
0.9228 |
0.0000 |
2.0251 |
| H9 |
2.1247 |
0.3518 |
0.0000 |
|
-0.8707 |
0.0000 |
1.9697 |
| H10 |
0.5109 |
0.4803 |
2.1487 |
|
0.1215 |
2.1487 |
0.6906 |
| H11 |
0.5109 |
0.4803 |
-2.1487 |
|
0.1215 |
-2.1487 |
0.6906 |
| H12 |
-1.9596 |
0.9771 |
1.3276 |
|
1.8916 |
1.3276 |
-1.1031 |
| H13 |
-1.9596 |
0.9771 |
-1.3276 |
|
1.8916 |
-1.3276 |
-1.1031 |
| H14 |
1.1224 |
-1.7465 |
1.1689 |
|
-2.0760 |
1.1689 |
-0.0189 |
| H15 |
1.1224 |
-1.7465 |
-1.1689 |
|
-2.0760 |
-1.1689 |
-0.0189 |
| H16 |
-0.6423 |
-1.7773 |
1.2014 |
|
-1.1342 |
1.2014 |
-1.5116 |
| H17 |
-0.6423 |
-1.7773 |
-1.2014 |
|
-1.1342 |
-1.2014 |
-1.5116 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5379 |
1.5379 |
2.3439 |
2.3439 |
2.3785 |
2.3785 |
1.0913 |
1.0940 |
2.2561 |
2.2561 |
3.3618 |
3.3618 |
2.7953 |
2.7953 |
3.3416 |
3.3416 |
| C2 |
1.5379 |
| 2.2467 |
1.5117 |
2.3040 |
1.5586 |
2.4328 |
2.2020 |
2.2112 |
1.0892 |
3.2926 |
2.3085 |
3.3608 |
2.1925 |
3.1716 |
2.2077 |
3.2051 |
| C3 |
1.5379 |
2.2467 |
| 2.3040 |
1.5117 |
2.4328 |
1.5586 |
2.2020 |
2.2112 |
3.2926 |
1.0892 |
3.3608 |
2.3085 |
3.1716 |
2.1925 |
3.2051 |
2.2077 |
| C4 |
2.3439 |
1.5117 |
2.3040 |
|
1.3457 |
2.4485 |
2.8434 |
2.6472 |
3.3425 |
2.2207 |
3.2733 |
1.0821 |
2.1781 |
3.4130 |
3.8463 |
2.6518 |
3.2040 |
| C5 |
2.3439 |
2.3040 |
1.5117 |
1.3457 |
| 2.8434 |
2.4485 |
2.6472 |
3.3425 |
3.2733 |
2.2207 |
2.1781 |
1.0821 |
3.8463 |
3.4130 |
3.2040 |
2.6518 |
| C6 |
2.3785 |
1.5586 |
2.4328 |
2.4485 |
2.8434 |
|
1.5530 |
3.3840 |
2.6156 |
2.2404 |
3.4196 |
3.1785 |
3.7718 |
1.0923 |
2.1963 |
1.0904 |
2.2183 |
| C7 |
2.3785 |
2.4328 |
1.5586 |
2.8434 |
2.4485 |
1.5530 |
| 3.3840 |
2.6156 |
3.4196 |
2.2404 |
3.7718 |
3.1785 |
2.1963 |
1.0923 |
2.2183 |
1.0904 |
| H8 |
1.0913 |
2.2020 |
2.2020 |
2.6472 |
2.6472 |
3.3840 |
3.3840 |
| 1.7944 |
2.6533 |
2.6533 |
3.5337 |
3.5337 |
3.8127 |
3.8127 |
4.2642 |
4.2642 |
| H9 |
1.0940 |
2.2112 |
2.2112 |
3.3425 |
3.3425 |
2.6156 |
2.6156 |
1.7944 |
| 2.6903 |
2.6903 |
4.3399 |
4.3399 |
2.6026 |
2.6026 |
3.6922 |
3.6922 |
| H10 |
2.2561 |
1.0892 |
3.2926 |
2.2207 |
3.2733 |
2.2404 |
3.4196 |
2.6533 |
2.6903 |
| 4.2974 |
2.6503 |
4.2936 |
2.5085 |
4.0421 |
2.7063 |
4.2012 |
| H11 |
2.2561 |
3.2926 |
1.0892 |
3.2733 |
2.2207 |
3.4196 |
2.2404 |
2.6533 |
2.6903 |
4.2974 |
| 4.2936 |
2.6503 |
4.0421 |
2.5085 |
4.2012 |
2.7063 |
| H12 |
3.3618 |
2.3085 |
3.3608 |
1.0821 |
2.1781 |
3.1785 |
3.7718 |
3.5337 |
4.3399 |
2.6503 |
4.2936 |
| 2.6553 |
4.1161 |
4.8114 |
3.0558 |
3.9646 |
| H13 |
3.3618 |
3.3608 |
2.3085 |
2.1781 |
1.0821 |
3.7718 |
3.1785 |
3.5337 |
4.3399 |
4.2936 |
2.6503 |
2.6553 |
| 4.8114 |
4.1161 |
3.9646 |
3.0558 |
| H14 |
2.7953 |
2.1925 |
3.1716 |
3.4130 |
3.8463 |
1.0923 |
2.1963 |
3.8127 |
2.6026 |
2.5085 |
4.0421 |
4.1161 |
4.8114 |
| 2.3378 |
1.7653 |
2.9552 |
| H15 |
2.7953 |
3.1716 |
2.1925 |
3.8463 |
3.4130 |
2.1963 |
1.0923 |
3.8127 |
2.6026 |
4.0421 |
2.5085 |
4.8114 |
4.1161 |
2.3378 |
| 2.9552 |
1.7653 |
| H16 |
3.3416 |
2.2077 |
3.2051 |
2.6518 |
3.2040 |
1.0904 |
2.2183 |
4.2642 |
3.6922 |
2.7063 |
4.2012 |
3.0558 |
3.9646 |
1.7653 |
2.9552 |
| 2.4029 |
| H17 |
3.3416 |
3.2051 |
2.2077 |
3.2040 |
2.6518 |
2.2183 |
1.0904 |
4.2642 |
3.6922 |
4.2012 |
2.7063 |
3.9646 |
3.0558 |
2.9552 |
1.7653 |
2.4029 |
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Maximum atom distance is 4.8114Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.448 |
|
C1 |
C2 |
C6 |
100.369 |
|
C1 |
C3 |
C5 |
100.448 |
|
C1 |
C3 |
C7 |
100.369 |
|
C2 |
C1 |
C3 |
93.846 |
|
C2 |
C4 |
C5 |
107.339 |
|
C2 |
C6 |
C7 |
102.857 |
|
C3 |
C5 |
C4 |
107.339 |
|
C3 |
C7 |
C6 |
102.857 |
|
C4 |
C2 |
C6 |
105.771 |
|
C5 |
C3 |
C7 |
105.771 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.333 |
|
C1 |
C3 |
H11 |
117.333 |
|
C2 |
C1 |
H8 |
112.655 |
|
C2 |
C1 |
H9 |
113.231 |
|
C2 |
C4 |
H12 |
124.925 |
|
C2 |
C6 |
H14 |
110.358 |
|
C2 |
C6 |
H16 |
111.680 |
|
C3 |
C1 |
H8 |
112.655 |
|
C3 |
C1 |
H9 |
113.231 |
|
C3 |
C5 |
H13 |
124.925 |
|
C3 |
C7 |
H15 |
110.358 |
|
C3 |
C7 |
H17 |
111.680 |
|
C4 |
C2 |
H10 |
116.314 |
|
C4 |
C5 |
H13 |
127.237 |
|
C5 |
C3 |
H11 |
116.314 |
|
C5 |
C4 |
H12 |
127.237 |
|
C6 |
C2 |
H10 |
114.423 |
|
C6 |
C7 |
H15 |
111.050 |
|
C6 |
C7 |
H17 |
112.934 |
|
C7 |
C3 |
H11 |
114.423 |
|
C7 |
C6 |
H14 |
111.050 |
|
C7 |
C6 |
H16 |
112.934 |
|
H8 |
C1 |
H9 |
110.392 |
|
H14 |
C6 |
H16 |
107.945 |
|
H15 |
C7 |
H17 |
107.945 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.