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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
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1259 |
0.7877 |
0.0000 |
|
0.0425 |
0.0000 |
1.3734 |
| C2 |
0.2213 |
0.2490 |
1.1200 |
|
0.0871 |
1.1200 |
0.3215 |
| C3 |
0.2213 |
0.2490 |
-1.1200 |
|
0.0871 |
-1.1200 |
0.3215 |
| C4 |
-1.1210 |
0.7826 |
0.6649 |
|
1.2687 |
0.6649 |
-0.5095 |
| C5 |
-1.1210 |
0.7826 |
-0.6649 |
|
1.2687 |
-0.6649 |
-0.5095 |
| C6 |
0.2213 |
-1.2687 |
0.7755 |
|
-1.1827 |
0.7755 |
-0.5095 |
| C7 |
0.2213 |
-1.2687 |
-0.7755 |
|
-1.1827 |
-0.7755 |
-0.5095 |
| H8 |
1.2029 |
1.8739 |
0.0000 |
|
0.9092 |
0.0000 |
2.0327 |
| H9 |
2.1225 |
0.3421 |
0.0000 |
|
-0.8760 |
0.0000 |
1.9633 |
| H10 |
0.5051 |
0.4765 |
2.1438 |
|
0.1221 |
2.1438 |
0.6836 |
| H11 |
0.5051 |
0.4765 |
-2.1438 |
|
0.1221 |
-2.1438 |
0.6836 |
| H12 |
-1.9526 |
1.0006 |
1.3195 |
|
1.9065 |
1.3195 |
-1.0858 |
| H13 |
-1.9526 |
1.0006 |
-1.3195 |
|
1.9065 |
-1.3195 |
-1.0858 |
| H14 |
1.1189 |
-1.7456 |
1.1699 |
|
-2.0733 |
1.1699 |
-0.0198 |
| H15 |
1.1189 |
-1.7456 |
-1.1699 |
|
-2.0733 |
-1.1699 |
-0.0198 |
| H16 |
-0.6418 |
-1.7797 |
1.1980 |
|
-1.1377 |
1.1980 |
-1.5116 |
| H17 |
-0.6418 |
-1.7797 |
-1.1980 |
|
-1.1377 |
-1.1980 |
-1.5116 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5372 |
1.5372 |
2.3433 |
2.3433 |
2.3766 |
2.3766 |
1.0889 |
1.0916 |
2.2535 |
2.2535 |
3.3561 |
3.3561 |
2.7904 |
2.7904 |
3.3394 |
3.3394 |
| C2 |
1.5372 |
| 2.2401 |
1.5146 |
2.2962 |
1.5562 |
2.4282 |
2.2042 |
2.2085 |
1.0865 |
3.2841 |
2.3088 |
3.3529 |
2.1878 |
3.1667 |
2.2060 |
3.1990 |
| C3 |
1.5372 |
2.2401 |
| 2.2962 |
1.5146 |
2.4282 |
1.5562 |
2.2042 |
2.2085 |
3.2841 |
1.0865 |
3.3529 |
2.3088 |
3.1667 |
2.1878 |
3.1990 |
2.2060 |
| C4 |
2.3433 |
1.5146 |
2.2962 |
|
1.3298 |
2.4539 |
2.8433 |
2.6521 |
3.3401 |
2.2193 |
3.2599 |
1.0805 |
2.1626 |
3.4153 |
3.8439 |
2.6607 |
3.2040 |
| C5 |
2.3433 |
2.2962 |
1.5146 |
1.3298 |
| 2.8433 |
2.4539 |
2.6521 |
3.3401 |
3.2599 |
2.2193 |
2.1626 |
1.0805 |
3.8439 |
3.4153 |
3.2040 |
2.6607 |
| C6 |
2.3766 |
1.5562 |
2.4282 |
2.4539 |
2.8433 |
|
1.5511 |
3.3824 |
2.6097 |
2.2357 |
3.4131 |
3.1893 |
3.7769 |
1.0902 |
2.1949 |
1.0884 |
2.2138 |
| C7 |
2.3766 |
2.4282 |
1.5562 |
2.8433 |
2.4539 |
1.5511 |
| 3.3824 |
2.6097 |
3.4131 |
2.2357 |
3.7769 |
3.1893 |
2.1949 |
1.0902 |
2.2138 |
1.0884 |
| H8 |
1.0889 |
2.2042 |
2.2042 |
2.6521 |
2.6521 |
3.3824 |
3.3824 |
| 1.7866 |
2.6525 |
2.6525 |
3.5300 |
3.5300 |
3.8048 |
3.8048 |
4.2646 |
4.2646 |
| H9 |
1.0916 |
2.2085 |
2.2085 |
3.3401 |
3.3401 |
2.6097 |
2.6097 |
1.7866 |
| 2.6889 |
2.6889 |
4.3336 |
4.3336 |
2.5951 |
2.5951 |
3.6849 |
3.6849 |
| H10 |
2.2535 |
1.0865 |
3.2841 |
2.2193 |
3.2599 |
2.2357 |
3.4131 |
2.6525 |
2.6889 |
| 4.2877 |
2.6447 |
4.2789 |
2.5027 |
4.0368 |
2.7019 |
4.1921 |
| H11 |
2.2535 |
3.2841 |
1.0865 |
3.2599 |
2.2193 |
3.4131 |
2.2357 |
2.6525 |
2.6889 |
4.2877 |
| 4.2789 |
2.6447 |
4.0368 |
2.5027 |
4.1921 |
2.7019 |
| H12 |
3.3561 |
2.3088 |
3.3529 |
1.0805 |
2.1626 |
3.1893 |
3.7769 |
3.5300 |
4.3336 |
2.6447 |
4.2789 |
| 2.6390 |
4.1229 |
4.8138 |
3.0762 |
3.9732 |
| H13 |
3.3561 |
3.3529 |
2.3088 |
2.1626 |
1.0805 |
3.7769 |
3.1893 |
3.5300 |
4.3336 |
4.2789 |
2.6447 |
2.6390 |
| 4.8138 |
4.1229 |
3.9732 |
3.0762 |
| H14 |
2.7904 |
2.1878 |
3.1667 |
3.4153 |
3.8439 |
1.0902 |
2.1949 |
3.8048 |
2.5951 |
2.5027 |
4.0368 |
4.1229 |
4.8138 |
| 2.3398 |
1.7612 |
2.9509 |
| H15 |
2.7904 |
3.1667 |
2.1878 |
3.8439 |
3.4153 |
2.1949 |
1.0902 |
3.8048 |
2.5951 |
4.0368 |
2.5027 |
4.8138 |
4.1229 |
2.3398 |
| 2.9509 |
1.7612 |
| H16 |
3.3394 |
2.2060 |
3.1990 |
2.6607 |
3.2040 |
1.0884 |
2.2138 |
4.2646 |
3.6849 |
2.7019 |
4.1921 |
3.0762 |
3.9732 |
1.7612 |
2.9509 |
| 2.3960 |
| H17 |
3.3394 |
3.1990 |
2.2060 |
3.2040 |
2.6607 |
2.2138 |
1.0884 |
4.2646 |
3.6849 |
4.1921 |
2.7019 |
3.9732 |
3.0762 |
2.9509 |
1.7612 |
2.3960 |
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Maximum atom distance is 4.8138Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.319 |
|
C1 |
C2 |
C6 |
100.396 |
|
C1 |
C3 |
C5 |
100.319 |
|
C1 |
C3 |
C7 |
100.396 |
|
C2 |
C1 |
C3 |
93.543 |
|
C2 |
C4 |
C5 |
107.488 |
|
C2 |
C6 |
C7 |
102.789 |
|
C3 |
C5 |
C4 |
107.488 |
|
C3 |
C7 |
C6 |
102.789 |
|
C4 |
C2 |
C6 |
106.085 |
|
C5 |
C3 |
C7 |
106.085 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.356 |
|
C1 |
C3 |
H11 |
117.356 |
|
C2 |
C1 |
H8 |
113.027 |
|
C2 |
C1 |
H9 |
113.215 |
|
C2 |
C4 |
H12 |
124.828 |
|
C2 |
C6 |
H14 |
110.279 |
|
C2 |
C6 |
H16 |
111.838 |
|
C3 |
C1 |
H8 |
113.027 |
|
C3 |
C1 |
H9 |
113.215 |
|
C3 |
C5 |
H13 |
124.828 |
|
C3 |
C7 |
H15 |
110.279 |
|
C3 |
C7 |
H17 |
111.838 |
|
C4 |
C2 |
H10 |
116.157 |
|
C4 |
C5 |
H13 |
127.289 |
|
C5 |
C3 |
H11 |
116.157 |
|
C5 |
C4 |
H12 |
127.289 |
|
C6 |
C2 |
H10 |
114.384 |
|
C6 |
C7 |
H15 |
111.206 |
|
C6 |
C7 |
H17 |
112.840 |
|
C7 |
C3 |
H11 |
114.384 |
|
C7 |
C6 |
H14 |
111.206 |
|
C7 |
C6 |
H16 |
112.840 |
|
H8 |
C1 |
H9 |
110.035 |
|
H14 |
C6 |
H16 |
107.878 |
|
H15 |
C7 |
H17 |
107.878 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.