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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 C7H12 (Norbornane)
1A1 C2V
1910171554
InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2 INChIKey=UMRZSTCPUPJPOJ-UHFFFAOYSA-N
B1B95/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3762 |
|
0.0000 |
0.0000 |
1.3762 |
| C2 |
0.0000 |
1.1229 |
0.3390 |
|
0.0000 |
1.1229 |
0.3390 |
| C3 |
0.0000 |
-1.1229 |
0.3390 |
|
0.0000 |
-1.1229 |
0.3390 |
| C4 |
1.2401 |
0.7749 |
-0.4895 |
|
1.2401 |
0.7749 |
-0.4895 |
| C5 |
-1.2401 |
0.7749 |
-0.4895 |
|
-1.2401 |
0.7749 |
-0.4895 |
| C6 |
-1.2401 |
-0.7749 |
-0.4895 |
|
-1.2401 |
-0.7749 |
-0.4895 |
| C7 |
1.2401 |
-0.7749 |
-0.4895 |
|
1.2401 |
-0.7749 |
-0.4895 |
| H8 |
-0.8884 |
0.0000 |
2.0079 |
|
-0.8884 |
0.0000 |
2.0079 |
| H9 |
0.8884 |
0.0000 |
2.0079 |
|
0.8884 |
0.0000 |
2.0079 |
| H10 |
0.0000 |
2.1385 |
0.7279 |
|
0.0000 |
2.1385 |
0.7279 |
| H11 |
0.0000 |
-2.1385 |
0.7279 |
|
0.0000 |
-2.1385 |
0.7279 |
| H12 |
2.1421 |
1.1654 |
-0.0197 |
|
2.1421 |
1.1654 |
-0.0197 |
| H13 |
-2.1421 |
-1.1654 |
-0.0197 |
|
-2.1421 |
-1.1654 |
-0.0197 |
| H14 |
2.1421 |
-1.1654 |
-0.0197 |
|
2.1421 |
-1.1654 |
-0.0197 |
| H15 |
-2.1421 |
1.1654 |
-0.0197 |
|
-2.1421 |
1.1654 |
-0.0197 |
| H16 |
1.1887 |
-1.1968 |
-1.4923 |
|
1.1887 |
-1.1968 |
-1.4923 |
| H17 |
-1.1887 |
1.1968 |
-1.4923 |
|
-1.1887 |
1.1968 |
-1.4923 |
| H18 |
1.1887 |
1.1968 |
-1.4923 |
|
1.1887 |
1.1968 |
-1.4923 |
| H19 |
-1.1887 |
-1.1968 |
-1.4923 |
|
-1.1887 |
-1.1968 |
-1.4923 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5286 |
1.5286 |
2.3705 |
2.3705 |
2.3705 |
2.3705 |
1.0901 |
1.0901 |
2.2346 |
2.2346 |
2.8098 |
2.8098 |
2.8098 |
2.8098 |
3.3277 |
3.3277 |
3.3277 |
3.3277 |
| C2 |
1.5286 |
| 2.2458 |
1.5315 |
1.5315 |
2.4136 |
2.4136 |
2.1989 |
2.1989 |
1.0876 |
3.2845 |
2.1723 |
3.1549 |
3.1549 |
2.1723 |
3.1855 |
2.1845 |
2.1845 |
3.1855 |
| C3 |
1.5286 |
2.2458 |
| 2.4136 |
2.4136 |
1.5315 |
1.5315 |
2.1989 |
2.1989 |
3.2845 |
1.0876 |
3.1549 |
2.1723 |
2.1723 |
3.1549 |
2.1845 |
3.1855 |
3.1855 |
2.1845 |
| C4 |
2.3705 |
1.5315 |
2.4136 |
| 2.4802 |
2.9245 |
1.5497 |
3.3716 |
2.6384 |
2.2090 |
3.3923 |
1.0895 |
3.9274 |
2.1907 |
3.4369 |
2.2126 |
2.6613 |
1.0891 |
3.2851 |
| C5 |
2.3705 |
1.5315 |
2.4136 |
2.4802 |
|
1.5497 |
2.9245 |
2.6384 |
3.3716 |
2.2090 |
3.3923 |
3.4369 |
2.1907 |
3.9274 |
1.0895 |
3.2851 |
1.0891 |
2.6613 |
2.2126 |
| C6 |
2.3705 |
2.4136 |
1.5315 |
2.9245 |
1.5497 |
| 2.4802 |
2.6384 |
3.3716 |
3.3923 |
2.2090 |
3.9274 |
1.0895 |
3.4369 |
2.1907 |
2.6613 |
2.2126 |
3.2851 |
1.0891 |
| C7 |
2.3705 |
2.4136 |
1.5315 |
1.5497 |
2.9245 |
2.4802 |
| 3.3716 |
2.6384 |
3.3923 |
2.2090 |
2.1907 |
3.4369 |
1.0895 |
3.9274 |
1.0891 |
3.2851 |
2.2126 |
2.6613 |
| H8 |
1.0901 |
2.1989 |
2.1989 |
3.3716 |
2.6384 |
2.6384 |
3.3716 |
| 1.7768 |
2.6459 |
2.6459 |
3.8279 |
2.6535 |
3.8279 |
2.6535 |
4.2424 |
3.7113 |
4.2424 |
3.7113 |
| H9 |
1.0901 |
2.1989 |
2.1989 |
2.6384 |
3.3716 |
3.3716 |
2.6384 |
1.7768 |
| 2.6459 |
2.6459 |
2.6535 |
3.8279 |
2.6535 |
3.8279 |
3.7113 |
4.2424 |
3.7113 |
4.2424 |
| H10 |
2.2346 |
1.0876 |
3.2845 |
2.2090 |
2.2090 |
3.3923 |
3.3923 |
2.6459 |
2.6459 |
| 4.2771 |
2.4687 |
4.0080 |
4.0080 |
2.4687 |
4.1793 |
2.6888 |
2.6888 |
4.1793 |
| H11 |
2.2346 |
3.2845 |
1.0876 |
3.3923 |
3.3923 |
2.2090 |
2.2090 |
2.6459 |
2.6459 |
4.2771 |
| 4.0080 |
2.4687 |
2.4687 |
4.0080 |
2.6888 |
4.1793 |
4.1793 |
2.6888 |
| H12 |
2.8098 |
2.1723 |
3.1549 |
1.0895 |
3.4369 |
3.9274 |
2.1907 |
3.8279 |
2.6535 |
2.4687 |
4.0080 |
| 4.8772 |
2.3309 |
4.2842 |
2.9424 |
3.6420 |
1.7546 |
4.3408 |
| H13 |
2.8098 |
3.1549 |
2.1723 |
3.9274 |
2.1907 |
1.0895 |
3.4369 |
2.6535 |
3.8279 |
4.0080 |
2.4687 |
4.8772 |
| 4.2842 |
2.3309 |
3.6420 |
2.9424 |
4.3408 |
1.7546 |
| H14 |
2.8098 |
3.1549 |
2.1723 |
2.1907 |
3.9274 |
3.4369 |
1.0895 |
3.8279 |
2.6535 |
4.0080 |
2.4687 |
2.3309 |
4.2842 |
| 4.8772 |
1.7546 |
4.3408 |
2.9424 |
3.6420 |
| H15 |
2.8098 |
2.1723 |
3.1549 |
3.4369 |
1.0895 |
2.1907 |
3.9274 |
2.6535 |
3.8279 |
2.4687 |
4.0080 |
4.2842 |
2.3309 |
4.8772 |
| 4.3408 |
1.7546 |
3.6420 |
2.9424 |
| H16 |
3.3277 |
3.1855 |
2.1845 |
2.2126 |
3.2851 |
2.6613 |
1.0891 |
4.2424 |
3.7113 |
4.1793 |
2.6888 |
2.9424 |
3.6420 |
1.7546 |
4.3408 |
| 3.3736 |
2.3935 |
2.3774 |
| H17 |
3.3277 |
2.1845 |
3.1855 |
2.6613 |
1.0891 |
2.2126 |
3.2851 |
3.7113 |
4.2424 |
2.6888 |
4.1793 |
3.6420 |
2.9424 |
4.3408 |
1.7546 |
3.3736 |
| 2.3774 |
2.3935 |
| H18 |
3.3277 |
2.1845 |
3.1855 |
1.0891 |
2.6613 |
3.2851 |
2.2126 |
4.2424 |
3.7113 |
2.6888 |
4.1793 |
1.7546 |
4.3408 |
2.9424 |
3.6420 |
2.3935 |
2.3774 |
| 3.3736 |
| H19 |
3.3277 |
3.1855 |
2.1845 |
3.2851 |
2.2126 |
1.0891 |
2.6613 |
3.7113 |
4.2424 |
4.1793 |
2.6888 |
4.3408 |
1.7546 |
3.6420 |
2.9424 |
2.3774 |
2.3935 |
3.3736 |
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Maximum atom distance is 4.8772Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.546 |
|
C1 |
C2 |
C5 |
101.546 |
|
C1 |
C3 |
C6 |
101.546 |
|
C1 |
C3 |
C7 |
101.546 |
|
C2 |
C1 |
C3 |
94.542 |
|
C2 |
C4 |
C7 |
103.135 |
|
C2 |
C5 |
C6 |
103.135 |
|
C3 |
C6 |
C5 |
103.135 |
|
C3 |
C7 |
C4 |
103.135 |
|
C4 |
C2 |
C5 |
108.141 |
|
C6 |
C3 |
C7 |
108.141 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.318 |
|
C1 |
C3 |
H11 |
116.318 |
|
C2 |
C1 |
H8 |
113.154 |
|
C2 |
C1 |
H9 |
113.154 |
|
C2 |
C4 |
H12 |
110.831 |
|
C2 |
C4 |
H18 |
111.831 |
|
C2 |
C5 |
H15 |
110.831 |
|
C2 |
C5 |
H17 |
111.831 |
|
C3 |
C1 |
H8 |
113.154 |
|
C3 |
C1 |
H9 |
113.154 |
|
C3 |
C6 |
H13 |
110.831 |
|
C3 |
C6 |
H19 |
111.831 |
|
C3 |
C7 |
H14 |
110.831 |
|
C3 |
C7 |
H16 |
111.831 |
|
C4 |
C2 |
H10 |
113.934 |
|
C4 |
C7 |
H14 |
111.009 |
|
C4 |
C7 |
H16 |
112.791 |
|
C5 |
C2 |
H10 |
113.934 |
|
C5 |
C6 |
H13 |
111.009 |
|
C5 |
C6 |
H19 |
112.791 |
|
C6 |
C3 |
H11 |
113.934 |
|
C6 |
C5 |
H15 |
111.009 |
|
C6 |
C5 |
H17 |
112.791 |
|
C7 |
C3 |
H11 |
113.934 |
|
C7 |
C4 |
H12 |
111.009 |
|
C7 |
C4 |
H18 |
112.791 |
|
H8 |
C1 |
H9 |
109.171 |
|
H12 |
C4 |
H18 |
107.294 |
|
H13 |
C6 |
H19 |
107.294 |
|
H14 |
C7 |
H16 |
107.294 |
|
H15 |
C5 |
H17 |
107.294 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.