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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
PBEPBEultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1303 |
0.7992 |
0.0000 |
|
0.6154 |
0.9480 |
0.7992 |
| C2 |
0.2241 |
0.2524 |
1.1300 |
|
1.0698 |
-0.4273 |
0.2524 |
| C3 |
0.2241 |
0.2524 |
-1.1300 |
|
-0.8258 |
0.8032 |
0.2524 |
| C4 |
-1.1292 |
0.7845 |
0.6764 |
|
-0.0475 |
-1.3155 |
0.7845 |
| C5 |
-1.1292 |
0.7845 |
-0.6764 |
|
-1.1822 |
-0.5789 |
0.7845 |
| C6 |
0.2241 |
-1.2774 |
0.7799 |
|
0.7762 |
-0.2367 |
-1.2774 |
| C7 |
0.2241 |
-1.2774 |
-0.7799 |
|
-0.5322 |
0.6126 |
-1.2774 |
| H8 |
1.1956 |
1.9049 |
0.0000 |
|
0.6510 |
1.0028 |
1.9049 |
| H9 |
2.1499 |
0.3593 |
0.0000 |
|
1.1706 |
1.8033 |
0.3593 |
| H10 |
0.5165 |
0.4817 |
2.1715 |
|
2.1026 |
-0.7491 |
0.4817 |
| H11 |
0.5165 |
0.4817 |
-2.1715 |
|
-1.5401 |
1.6156 |
0.4817 |
| H12 |
-1.9782 |
0.9934 |
1.3425 |
|
0.0489 |
-2.3902 |
0.9934 |
| H13 |
-1.9782 |
0.9934 |
-1.3425 |
|
-2.2032 |
-0.9282 |
0.9934 |
| H14 |
1.1359 |
-1.7642 |
1.1831 |
|
1.6108 |
0.3086 |
-1.7642 |
| H15 |
1.1359 |
-1.7642 |
-1.1831 |
|
-0.3738 |
1.5969 |
-1.7642 |
| H16 |
-0.6515 |
-1.7976 |
1.2149 |
|
0.6643 |
-1.2080 |
-1.7976 |
| H17 |
-0.6515 |
-1.7976 |
-1.2149 |
|
-1.3738 |
0.1150 |
-1.7976 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5482 |
1.5482 |
2.3586 |
2.3586 |
2.3962 |
2.3962 |
1.1077 |
1.1105 |
2.2788 |
2.2788 |
3.3916 |
3.3916 |
2.8232 |
2.8232 |
3.3756 |
3.3756 |
| C2 |
1.5482 |
| 2.2600 |
1.5232 |
2.3190 |
1.5694 |
2.4471 |
2.2252 |
2.2354 |
1.1058 |
3.3223 |
2.3333 |
3.3930 |
2.2138 |
3.2013 |
2.2309 |
3.2355 |
| C3 |
1.5482 |
2.2600 |
| 2.3190 |
1.5232 |
2.4471 |
1.5694 |
2.2252 |
2.2354 |
3.3223 |
1.1058 |
3.3930 |
2.3333 |
3.2013 |
2.2138 |
3.2355 |
2.2309 |
| C4 |
2.3586 |
1.5232 |
2.3190 |
|
1.3528 |
2.4685 |
2.8642 |
2.6679 |
3.3751 |
2.2440 |
3.3031 |
1.0991 |
2.2001 |
3.4472 |
3.8838 |
2.6806 |
3.2362 |
| C5 |
2.3586 |
2.3190 |
1.5232 |
1.3528 |
| 2.8642 |
2.4685 |
2.6679 |
3.3751 |
3.3031 |
2.2440 |
2.2001 |
1.0991 |
3.8838 |
3.4472 |
3.2362 |
2.6806 |
| C6 |
2.3962 |
1.5694 |
2.4471 |
2.4685 |
2.8642 |
|
1.5599 |
3.4175 |
2.6450 |
2.2620 |
3.4483 |
3.2130 |
3.8094 |
1.1094 |
2.2185 |
1.1075 |
2.2398 |
| C7 |
2.3962 |
2.4471 |
1.5694 |
2.8642 |
2.4685 |
1.5599 |
| 3.4175 |
2.6450 |
3.4483 |
2.2620 |
3.8094 |
3.2130 |
2.2185 |
1.1094 |
2.2398 |
1.1075 |
| H8 |
1.1077 |
2.2252 |
2.2252 |
2.6679 |
2.6679 |
3.4175 |
3.4175 |
| 1.8165 |
2.6836 |
2.6836 |
3.5646 |
3.5646 |
3.8556 |
3.8556 |
4.3124 |
4.3124 |
| H9 |
1.1105 |
2.2354 |
2.2354 |
3.3751 |
3.3751 |
2.6450 |
2.6450 |
1.8165 |
| 2.7200 |
2.7200 |
4.3870 |
4.3870 |
2.6338 |
2.6338 |
3.7385 |
3.7385 |
| H10 |
2.2788 |
1.1058 |
3.3223 |
2.2440 |
3.3031 |
2.2620 |
3.4483 |
2.6836 |
2.7200 |
| 4.3429 |
2.6782 |
4.3398 |
2.5307 |
4.0842 |
2.7340 |
4.2459 |
| H11 |
2.2788 |
3.3223 |
1.1058 |
3.3031 |
2.2440 |
3.4483 |
2.2620 |
2.6836 |
2.7200 |
4.3429 |
| 4.3398 |
2.6782 |
4.0842 |
2.5307 |
4.2459 |
2.7340 |
| H12 |
3.3916 |
2.3333 |
3.3930 |
1.0991 |
2.2001 |
3.2130 |
3.8094 |
3.5646 |
4.3870 |
2.6782 |
4.3398 |
| 2.6851 |
4.1626 |
4.8663 |
3.0930 |
4.0113 |
| H13 |
3.3916 |
3.3930 |
2.3333 |
2.2001 |
1.0991 |
3.8094 |
3.2130 |
3.5646 |
4.3870 |
4.3398 |
2.6782 |
2.6851 |
| 4.8663 |
4.1626 |
4.0113 |
3.0930 |
| H14 |
2.8232 |
2.2138 |
3.2013 |
3.4472 |
3.8838 |
1.1094 |
2.2185 |
3.8556 |
2.6338 |
2.5307 |
4.0842 |
4.1626 |
4.8663 |
| 2.3661 |
1.7881 |
2.9911 |
| H15 |
2.8232 |
3.2013 |
2.2138 |
3.8838 |
3.4472 |
2.2185 |
1.1094 |
3.8556 |
2.6338 |
4.0842 |
2.5307 |
4.8663 |
4.1626 |
2.3661 |
| 2.9911 |
1.7881 |
| H16 |
3.3756 |
2.2309 |
3.2355 |
2.6806 |
3.2362 |
1.1075 |
2.2398 |
4.3124 |
3.7385 |
2.7340 |
4.2459 |
3.0930 |
4.0113 |
1.7881 |
2.9911 |
| 2.4299 |
| H17 |
3.3756 |
3.2355 |
2.2309 |
3.2362 |
2.6806 |
2.2398 |
1.1075 |
4.3124 |
3.7385 |
4.2459 |
2.7340 |
4.0113 |
3.0930 |
2.9911 |
1.7881 |
2.4299 |
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Maximum atom distance is 4.8663Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.331 |
|
C1 |
C2 |
C6 |
100.453 |
|
C1 |
C3 |
C5 |
100.331 |
|
C1 |
C3 |
C7 |
100.453 |
|
C2 |
C1 |
C3 |
93.751 |
|
C2 |
C4 |
C5 |
107.324 |
|
C2 |
C6 |
C7 |
102.889 |
|
C3 |
C5 |
C4 |
107.324 |
|
C3 |
C7 |
C6 |
102.889 |
|
C4 |
C2 |
C6 |
105.905 |
|
C5 |
C3 |
C7 |
105.905 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.348 |
|
C1 |
C3 |
H11 |
117.348 |
|
C2 |
C1 |
H8 |
112.770 |
|
C2 |
C1 |
H9 |
113.423 |
|
C2 |
C4 |
H12 |
124.902 |
|
C2 |
C6 |
H14 |
110.281 |
|
C2 |
C6 |
H16 |
111.734 |
|
C3 |
C1 |
H8 |
112.770 |
|
C3 |
C1 |
H9 |
113.423 |
|
C3 |
C5 |
H13 |
124.902 |
|
C3 |
C7 |
H15 |
110.281 |
|
C3 |
C7 |
H17 |
111.734 |
|
C4 |
C2 |
H10 |
116.296 |
|
C4 |
C5 |
H13 |
127.303 |
|
C5 |
C3 |
H11 |
116.296 |
|
C5 |
C4 |
H12 |
127.303 |
|
C6 |
C2 |
H10 |
114.344 |
|
C6 |
C7 |
H15 |
111.306 |
|
C6 |
C7 |
H17 |
113.126 |
|
C7 |
C3 |
H11 |
114.344 |
|
C7 |
C6 |
H14 |
111.306 |
|
C7 |
C6 |
H16 |
113.126 |
|
H8 |
C1 |
H9 |
109.957 |
|
H14 |
C6 |
H16 |
107.519 |
|
H15 |
C7 |
H17 |
107.519 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.