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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/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1279 |
0.7897 |
0.0000 |
|
0.6247 |
0.9391 |
0.7897 |
| C2 |
0.2217 |
0.2490 |
1.1231 |
|
1.0579 |
-0.4375 |
0.2490 |
| C3 |
0.2217 |
0.2490 |
-1.1231 |
|
-0.8124 |
0.8066 |
0.2490 |
| C4 |
-1.1234 |
0.7866 |
0.6679 |
|
-0.0661 |
-1.3053 |
0.7866 |
| C5 |
-1.1234 |
0.7866 |
-0.6679 |
|
-1.1783 |
-0.5655 |
0.7866 |
| C6 |
0.2217 |
-1.2733 |
0.7774 |
|
0.7700 |
-0.2460 |
-1.2733 |
| C7 |
0.2217 |
-1.2733 |
-0.7774 |
|
-0.5245 |
0.6151 |
-1.2733 |
| H8 |
1.2033 |
1.8800 |
0.0000 |
|
0.6664 |
1.0019 |
1.8800 |
| H9 |
2.1300 |
0.3466 |
0.0000 |
|
1.1797 |
1.7734 |
0.3466 |
| H10 |
0.5092 |
0.4762 |
2.1509 |
|
2.0729 |
-0.7673 |
0.4762 |
| H11 |
0.5092 |
0.4762 |
-2.1509 |
|
-1.5088 |
1.6153 |
0.4762 |
| H12 |
-1.9567 |
1.0064 |
1.3255 |
|
0.0199 |
-2.3633 |
1.0064 |
| H13 |
-1.9567 |
1.0064 |
-1.3255 |
|
-2.1873 |
-0.8950 |
1.0064 |
| H14 |
1.1217 |
-1.7531 |
1.1742 |
|
1.5989 |
0.2836 |
-1.7531 |
| H15 |
1.1217 |
-1.7531 |
-1.1742 |
|
-0.3564 |
1.5842 |
-1.7531 |
| H16 |
-0.6443 |
-1.7859 |
1.2027 |
|
0.6445 |
-1.2026 |
-1.7859 |
| H17 |
-0.6443 |
-1.7859 |
-1.2027 |
|
-1.3582 |
0.1297 |
-1.7859 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5411 |
1.5411 |
2.3484 |
2.3484 |
2.3836 |
2.3836 |
1.0929 |
1.0956 |
2.2600 |
2.2600 |
3.3643 |
3.3643 |
2.8009 |
2.8009 |
3.3498 |
3.3498 |
| C2 |
1.5411 |
| 2.2463 |
1.5184 |
2.3035 |
1.5611 |
2.4351 |
2.2102 |
2.2164 |
1.0911 |
3.2945 |
2.3151 |
3.3637 |
2.1957 |
3.1775 |
2.2130 |
3.2095 |
| C3 |
1.5411 |
2.2463 |
| 2.3035 |
1.5184 |
2.4351 |
1.5611 |
2.2102 |
2.2164 |
3.2945 |
1.0911 |
3.3637 |
2.3151 |
3.1775 |
2.1957 |
3.2095 |
2.2130 |
| C4 |
2.3484 |
1.5184 |
2.3035 |
|
1.3358 |
2.4626 |
2.8533 |
2.6562 |
3.3503 |
2.2274 |
3.2723 |
1.0839 |
2.1717 |
3.4274 |
3.8580 |
2.6709 |
3.2166 |
| C5 |
2.3484 |
2.3035 |
1.5184 |
1.3358 |
| 2.8533 |
2.4626 |
2.6562 |
3.3503 |
3.2723 |
2.2274 |
2.1717 |
1.0839 |
3.8580 |
3.4274 |
3.2166 |
2.6709 |
| C6 |
2.3836 |
1.5611 |
2.4351 |
2.4626 |
2.8533 |
|
1.5548 |
3.3928 |
2.6211 |
2.2428 |
3.4232 |
3.2004 |
3.7900 |
1.0943 |
2.2020 |
1.0925 |
2.2211 |
| C7 |
2.3836 |
2.4351 |
1.5611 |
2.8533 |
2.4626 |
1.5548 |
| 3.3928 |
2.6211 |
3.4232 |
2.2428 |
3.7900 |
3.2004 |
2.2020 |
1.0943 |
2.2211 |
1.0925 |
| H8 |
1.0929 |
2.2102 |
2.2102 |
2.6562 |
2.6562 |
3.3928 |
3.3928 |
| 1.7917 |
2.6606 |
2.6606 |
3.5363 |
3.5363 |
3.8190 |
3.8190 |
4.2777 |
4.2777 |
| H9 |
1.0956 |
2.2164 |
2.2164 |
3.3503 |
3.3503 |
2.6211 |
2.6211 |
1.7917 |
| 2.6963 |
2.6963 |
4.3466 |
4.3466 |
2.6085 |
2.6085 |
3.7001 |
3.7001 |
| H10 |
2.2600 |
1.0911 |
3.2945 |
2.2274 |
3.2723 |
2.2428 |
3.4232 |
2.6606 |
2.6963 |
| 4.3018 |
2.6539 |
4.2950 |
2.5097 |
4.0498 |
2.7105 |
4.2065 |
| H11 |
2.2600 |
3.2945 |
1.0911 |
3.2723 |
2.2274 |
3.4232 |
2.2428 |
2.6606 |
2.6963 |
4.3018 |
| 4.2950 |
2.6539 |
4.0498 |
2.5097 |
4.2065 |
2.7105 |
| H12 |
3.3643 |
2.3151 |
3.3637 |
1.0839 |
2.1717 |
3.2004 |
3.7900 |
3.5363 |
4.3466 |
2.6539 |
4.2950 |
| 2.6509 |
4.1369 |
4.8310 |
3.0878 |
3.9888 |
| H13 |
3.3643 |
3.3637 |
2.3151 |
2.1717 |
1.0839 |
3.7900 |
3.2004 |
3.5363 |
4.3466 |
4.2950 |
2.6539 |
2.6509 |
| 4.8310 |
4.1369 |
3.9888 |
3.0878 |
| H14 |
2.8009 |
2.1957 |
3.1775 |
3.4274 |
3.8580 |
1.0943 |
2.2020 |
3.8190 |
2.6085 |
2.5097 |
4.0498 |
4.1369 |
4.8310 |
| 2.3484 |
1.7665 |
2.9613 |
| H15 |
2.8009 |
3.1775 |
2.1957 |
3.8580 |
3.4274 |
2.2020 |
1.0943 |
3.8190 |
2.6085 |
4.0498 |
2.5097 |
4.8310 |
4.1369 |
2.3484 |
| 2.9613 |
1.7665 |
| H16 |
3.3498 |
2.2130 |
3.2095 |
2.6709 |
3.2166 |
1.0925 |
2.2211 |
4.2777 |
3.7001 |
2.7105 |
4.2065 |
3.0878 |
3.9888 |
1.7665 |
2.9613 |
| 2.4054 |
| H17 |
3.3498 |
3.2095 |
2.2130 |
3.2166 |
2.6709 |
2.2211 |
1.0925 |
4.2777 |
3.7001 |
4.2065 |
2.7105 |
3.9888 |
3.0878 |
2.9613 |
1.7665 |
2.4054 |
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Maximum atom distance is 4.8310Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.267 |
|
C1 |
C2 |
C6 |
100.411 |
|
C1 |
C3 |
C5 |
100.267 |
|
C1 |
C3 |
C7 |
100.411 |
|
C2 |
C1 |
C3 |
93.569 |
|
C2 |
C4 |
C5 |
107.446 |
|
C2 |
C6 |
C7 |
102.796 |
|
C3 |
C5 |
C4 |
107.446 |
|
C3 |
C7 |
C6 |
102.796 |
|
C4 |
C2 |
C6 |
106.190 |
|
C5 |
C3 |
C7 |
106.190 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.287 |
|
C1 |
C3 |
H11 |
117.287 |
|
C2 |
C1 |
H8 |
112.988 |
|
C2 |
C1 |
H9 |
113.323 |
|
C2 |
C4 |
H12 |
124.811 |
|
C2 |
C6 |
H14 |
110.318 |
|
C2 |
C6 |
H16 |
111.798 |
|
C3 |
C1 |
H8 |
112.988 |
|
C3 |
C1 |
H9 |
113.323 |
|
C3 |
C5 |
H13 |
124.811 |
|
C3 |
C7 |
H15 |
110.318 |
|
C3 |
C7 |
H17 |
111.798 |
|
C4 |
C2 |
H10 |
116.242 |
|
C4 |
C5 |
H13 |
127.346 |
|
C5 |
C3 |
H11 |
116.242 |
|
C5 |
C4 |
H12 |
127.346 |
|
C6 |
C2 |
H10 |
114.307 |
|
C6 |
C7 |
H15 |
111.261 |
|
C6 |
C7 |
H17 |
112.912 |
|
C7 |
C3 |
H11 |
114.307 |
|
C7 |
C6 |
H14 |
111.261 |
|
C7 |
C6 |
H16 |
112.912 |
|
H8 |
C1 |
H9 |
109.902 |
|
H14 |
C6 |
H16 |
107.756 |
|
H15 |
C7 |
H17 |
107.756 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.