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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
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1487 |
0.8135 |
0.0000 |
|
0.0511 |
0.0000 |
1.4067 |
| C2 |
0.2277 |
0.2588 |
1.1481 |
|
0.0918 |
1.1481 |
0.3322 |
| C3 |
0.2277 |
0.2588 |
-1.1481 |
|
0.0918 |
-1.1481 |
0.3322 |
| C4 |
-1.1456 |
0.7848 |
0.6761 |
|
1.2842 |
0.6761 |
-0.5284 |
| C5 |
-1.1456 |
0.7848 |
-0.6761 |
|
1.2842 |
-0.6761 |
-0.5284 |
| C6 |
0.2277 |
-1.2933 |
0.7931 |
|
-1.2066 |
0.7931 |
-0.5181 |
| C7 |
0.2277 |
-1.2933 |
-0.7931 |
|
-1.2066 |
-0.7931 |
-0.5181 |
| H8 |
1.1994 |
1.9124 |
0.0000 |
|
0.9427 |
0.0000 |
2.0512 |
| H9 |
2.1574 |
0.3683 |
0.0000 |
|
-0.8739 |
0.0000 |
2.0066 |
| H10 |
0.5148 |
0.4917 |
2.1805 |
|
0.1293 |
2.1805 |
0.7001 |
| H11 |
0.5148 |
0.4917 |
-2.1805 |
|
0.1293 |
-2.1805 |
0.7001 |
| H12 |
-1.9832 |
0.9989 |
1.3391 |
|
1.9222 |
1.3391 |
-1.1118 |
| H13 |
-1.9832 |
0.9989 |
-1.3391 |
|
1.9222 |
-1.3391 |
-1.1118 |
| H14 |
1.1391 |
-1.7736 |
1.1855 |
|
-2.1078 |
1.1855 |
-0.0188 |
| H15 |
1.1391 |
-1.7736 |
-1.1855 |
|
-2.1078 |
-1.1855 |
-0.0188 |
| H16 |
-0.6536 |
-1.7998 |
1.2128 |
|
-1.1475 |
1.2128 |
-1.5329 |
| H17 |
-0.6536 |
-1.7998 |
-1.2128 |
|
-1.1475 |
-1.2128 |
-1.5329 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5730 |
1.5730 |
2.3921 |
2.3921 |
2.4323 |
2.4323 |
1.1001 |
1.1025 |
2.2935 |
2.2935 |
3.4112 |
3.4112 |
2.8458 |
2.8458 |
3.3983 |
3.3983 |
| C2 |
1.5730 |
| 2.2962 |
1.5444 |
2.3431 |
1.5922 |
2.4854 |
2.2354 |
2.2481 |
1.0966 |
3.3491 |
2.3392 |
3.4091 |
2.2277 |
3.2260 |
2.2402 |
3.2539 |
| C3 |
1.5730 |
2.2962 |
| 2.3431 |
1.5444 |
2.4854 |
1.5922 |
2.2354 |
2.2481 |
3.3491 |
1.0966 |
3.4091 |
2.3392 |
3.2260 |
2.2277 |
3.2539 |
2.2402 |
| C4 |
2.3921 |
1.5444 |
2.3431 |
|
1.3522 |
2.4936 |
2.8919 |
2.6885 |
3.3971 |
2.2597 |
3.3171 |
1.0895 |
2.1928 |
3.4677 |
3.9027 |
2.6851 |
3.2388 |
| C5 |
2.3921 |
2.3431 |
1.5444 |
1.3522 |
| 2.8919 |
2.4936 |
2.6885 |
3.3971 |
3.3171 |
2.2597 |
2.1928 |
1.0895 |
3.9027 |
3.4677 |
3.2388 |
2.6851 |
| C6 |
2.4323 |
1.5922 |
2.4854 |
2.4936 |
2.8919 |
|
1.5862 |
3.4424 |
2.6672 |
2.2790 |
3.4801 |
3.2311 |
3.8325 |
1.1025 |
2.2308 |
1.0997 |
2.2487 |
| C7 |
2.4323 |
2.4854 |
1.5922 |
2.8919 |
2.4936 |
1.5862 |
| 3.4424 |
2.6672 |
3.4801 |
2.2790 |
3.8325 |
3.2311 |
2.2308 |
1.1025 |
2.2487 |
1.0997 |
| H8 |
1.1001 |
2.2354 |
2.2354 |
2.6885 |
2.6885 |
3.4424 |
3.4424 |
| 1.8171 |
2.6911 |
2.6911 |
3.5717 |
3.5717 |
3.8724 |
3.8724 |
4.3226 |
4.3226 |
| H9 |
1.1025 |
2.2481 |
2.2481 |
3.3971 |
3.3971 |
2.6672 |
2.6672 |
1.8171 |
| 2.7328 |
2.7328 |
4.3972 |
4.3972 |
2.6514 |
2.6514 |
3.7514 |
3.7514 |
| H10 |
2.2935 |
1.0966 |
3.3491 |
2.2597 |
3.3171 |
2.2790 |
3.4801 |
2.6911 |
2.7328 |
| 4.3611 |
2.6842 |
4.3457 |
2.5518 |
4.1051 |
2.7482 |
4.2580 |
| H11 |
2.2935 |
3.3491 |
1.0966 |
3.3171 |
2.2597 |
3.4801 |
2.2790 |
2.6911 |
2.7328 |
4.3611 |
| 4.3457 |
2.6842 |
4.1051 |
2.5518 |
4.2580 |
2.7482 |
| H12 |
3.4112 |
2.3392 |
3.4091 |
1.0895 |
2.1928 |
3.2311 |
3.8325 |
3.5717 |
4.3972 |
2.6842 |
4.3457 |
| 2.6782 |
4.1784 |
4.8795 |
3.1010 |
4.0140 |
| H13 |
3.4112 |
3.4091 |
2.3392 |
2.1928 |
1.0895 |
3.8325 |
3.2311 |
3.5717 |
4.3972 |
4.3457 |
2.6842 |
2.6782 |
| 4.8795 |
4.1784 |
4.0140 |
3.1010 |
| H14 |
2.8458 |
2.2277 |
3.2260 |
3.4677 |
3.9027 |
1.1025 |
2.2308 |
3.8724 |
2.6514 |
2.5518 |
4.1051 |
4.1784 |
4.8795 |
| 2.3711 |
1.7931 |
2.9944 |
| H15 |
2.8458 |
3.2260 |
2.2277 |
3.9027 |
3.4677 |
2.2308 |
1.1025 |
3.8724 |
2.6514 |
4.1051 |
2.5518 |
4.8795 |
4.1784 |
2.3711 |
| 2.9944 |
1.7931 |
| H16 |
3.3983 |
2.2402 |
3.2539 |
2.6851 |
3.2388 |
1.0997 |
2.2487 |
4.3226 |
3.7514 |
2.7482 |
4.2580 |
3.1010 |
4.0140 |
1.7931 |
2.9944 |
| 2.4255 |
| H17 |
3.3983 |
3.2539 |
2.2402 |
3.2388 |
2.6851 |
2.2487 |
1.0997 |
4.3226 |
3.7514 |
4.2580 |
2.7482 |
4.0140 |
3.1010 |
2.9944 |
1.7931 |
2.4255 |
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Maximum atom distance is 4.8795Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.224 |
|
C1 |
C2 |
C6 |
100.427 |
|
C1 |
C3 |
C5 |
100.224 |
|
C1 |
C3 |
C7 |
100.427 |
|
C2 |
C1 |
C3 |
93.757 |
|
C2 |
C4 |
C5 |
107.795 |
|
C2 |
C6 |
C7 |
102.884 |
|
C3 |
C5 |
C4 |
107.795 |
|
C3 |
C7 |
C6 |
102.884 |
|
C4 |
C2 |
C6 |
105.299 |
|
C5 |
C3 |
C7 |
105.299 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.319 |
|
C1 |
C3 |
H11 |
117.319 |
|
C2 |
C1 |
H8 |
112.286 |
|
C2 |
C1 |
H9 |
113.162 |
|
C2 |
C4 |
H12 |
124.369 |
|
C2 |
C6 |
H14 |
110.200 |
|
C2 |
C6 |
H16 |
111.337 |
|
C3 |
C1 |
H8 |
112.286 |
|
C3 |
C1 |
H9 |
113.162 |
|
C3 |
C5 |
H13 |
124.369 |
|
C3 |
C7 |
H15 |
110.200 |
|
C3 |
C7 |
H17 |
111.337 |
|
C4 |
C2 |
H10 |
116.628 |
|
C4 |
C5 |
H13 |
127.485 |
|
C5 |
C3 |
H11 |
116.628 |
|
C5 |
C4 |
H12 |
127.485 |
|
C6 |
C2 |
H10 |
114.644 |
|
C6 |
C7 |
H15 |
110.853 |
|
C6 |
C7 |
H17 |
112.435 |
|
C7 |
C3 |
H11 |
114.644 |
|
C7 |
C6 |
H14 |
110.853 |
|
C7 |
C6 |
H16 |
112.435 |
|
H8 |
C1 |
H9 |
111.173 |
|
H14 |
C6 |
H16 |
109.031 |
|
H15 |
C7 |
H17 |
109.031 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.