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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
PBEPBE/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3877 |
|
0.0000 |
0.0000 |
1.3877 |
| C2 |
0.0000 |
1.1318 |
0.3403 |
|
0.0000 |
1.1318 |
0.3403 |
| C3 |
0.0000 |
-1.1318 |
0.3403 |
|
0.0000 |
-1.1318 |
0.3403 |
| C4 |
1.2532 |
0.7817 |
-0.4932 |
|
1.2532 |
0.7817 |
-0.4932 |
| C5 |
-1.2532 |
0.7817 |
-0.4932 |
|
-1.2532 |
0.7817 |
-0.4932 |
| C6 |
-1.2532 |
-0.7817 |
-0.4932 |
|
-1.2532 |
-0.7817 |
-0.4932 |
| C7 |
1.2532 |
-0.7817 |
-0.4932 |
|
1.2532 |
-0.7817 |
-0.4932 |
| H8 |
-0.8952 |
0.0000 |
2.0271 |
|
-0.8952 |
0.0000 |
2.0271 |
| H9 |
0.8952 |
0.0000 |
2.0271 |
|
0.8952 |
0.0000 |
2.0271 |
| H10 |
0.0000 |
2.1568 |
0.7336 |
|
0.0000 |
2.1568 |
0.7336 |
| H11 |
0.0000 |
-2.1568 |
0.7336 |
|
0.0000 |
-2.1568 |
0.7336 |
| H12 |
2.1627 |
1.1772 |
-0.0183 |
|
2.1627 |
1.1772 |
-0.0183 |
| H13 |
-2.1627 |
-1.1772 |
-0.0183 |
|
-2.1627 |
-1.1772 |
-0.0183 |
| H14 |
2.1627 |
-1.1772 |
-0.0183 |
|
2.1627 |
-1.1772 |
-0.0183 |
| H15 |
-2.1627 |
1.1772 |
-0.0183 |
|
-2.1627 |
1.1772 |
-0.0183 |
| H16 |
1.2035 |
-1.2073 |
-1.5054 |
|
1.2035 |
-1.2073 |
-1.5054 |
| H17 |
-1.2035 |
1.2073 |
-1.5054 |
|
-1.2035 |
1.2073 |
-1.5054 |
| H18 |
1.2035 |
1.2073 |
-1.5054 |
|
1.2035 |
1.2073 |
-1.5054 |
| H19 |
-1.2035 |
-1.2073 |
-1.5054 |
|
-1.2035 |
-1.2073 |
-1.5054 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5420 |
1.5420 |
2.3915 |
2.3915 |
2.3915 |
2.3915 |
1.1001 |
1.1001 |
2.2537 |
2.2537 |
2.8354 |
2.8354 |
2.8354 |
2.8354 |
3.3580 |
3.3580 |
3.3580 |
3.3580 |
| C2 |
1.5420 |
| 2.2635 |
1.5453 |
1.5453 |
2.4345 |
2.4345 |
2.2198 |
2.2198 |
1.0979 |
3.3119 |
2.1927 |
3.1839 |
3.1839 |
2.1927 |
3.2135 |
2.2048 |
2.2048 |
3.2135 |
| C3 |
1.5420 |
2.2635 |
| 2.4345 |
2.4345 |
1.5453 |
1.5453 |
2.2198 |
2.2198 |
3.3119 |
1.0979 |
3.1839 |
2.1927 |
2.1927 |
3.1839 |
2.2048 |
3.2135 |
3.2135 |
2.2048 |
| C4 |
2.3915 |
1.5453 |
2.4345 |
| 2.5065 |
2.9541 |
1.5634 |
3.4028 |
2.6630 |
2.2286 |
3.4220 |
1.0996 |
3.9663 |
2.2113 |
3.4714 |
2.2323 |
2.6910 |
1.0992 |
3.3191 |
| C5 |
2.3915 |
1.5453 |
2.4345 |
2.5065 |
|
1.5634 |
2.9541 |
2.6630 |
3.4028 |
2.2286 |
3.4220 |
3.4714 |
2.2113 |
3.9663 |
1.0996 |
3.3191 |
1.0992 |
2.6910 |
2.2323 |
| C6 |
2.3915 |
2.4345 |
1.5453 |
2.9541 |
1.5634 |
| 2.5065 |
2.6630 |
3.4028 |
3.4220 |
2.2286 |
3.9663 |
1.0996 |
3.4714 |
2.2113 |
2.6910 |
2.2323 |
3.3191 |
1.0992 |
| C7 |
2.3915 |
2.4345 |
1.5453 |
1.5634 |
2.9541 |
2.5065 |
| 3.4028 |
2.6630 |
3.4220 |
2.2286 |
2.2113 |
3.4714 |
1.0996 |
3.9663 |
1.0992 |
3.3191 |
2.2323 |
2.6910 |
| H8 |
1.1001 |
2.2198 |
2.2198 |
3.4028 |
2.6630 |
2.6630 |
3.4028 |
| 1.7903 |
2.6695 |
2.6695 |
3.8626 |
2.6789 |
3.8626 |
2.6789 |
4.2827 |
3.7459 |
4.2827 |
3.7459 |
| H9 |
1.1001 |
2.2198 |
2.2198 |
2.6630 |
3.4028 |
3.4028 |
2.6630 |
1.7903 |
| 2.6695 |
2.6695 |
2.6789 |
3.8626 |
2.6789 |
3.8626 |
3.7459 |
4.2827 |
3.7459 |
4.2827 |
| H10 |
2.2537 |
1.0979 |
3.3119 |
2.2286 |
2.2286 |
3.4220 |
3.4220 |
2.6695 |
2.6695 |
| 4.3135 |
2.4904 |
4.0445 |
4.0445 |
2.4904 |
4.2165 |
2.7135 |
2.7135 |
4.2165 |
| H11 |
2.2537 |
3.3119 |
1.0979 |
3.4220 |
3.4220 |
2.2286 |
2.2286 |
2.6695 |
2.6695 |
4.3135 |
| 4.0445 |
2.4904 |
2.4904 |
4.0445 |
2.7135 |
4.2165 |
4.2165 |
2.7135 |
| H12 |
2.8354 |
2.1927 |
3.1839 |
1.0996 |
3.4714 |
3.9663 |
2.2113 |
3.8626 |
2.6789 |
2.4904 |
4.0445 |
| 4.9246 |
2.3545 |
4.3253 |
2.9695 |
3.6802 |
1.7699 |
4.3851 |
| H13 |
2.8354 |
3.1839 |
2.1927 |
3.9663 |
2.2113 |
1.0996 |
3.4714 |
2.6789 |
3.8626 |
4.0445 |
2.4904 |
4.9246 |
| 4.3253 |
2.3545 |
3.6802 |
2.9695 |
4.3851 |
1.7699 |
| H14 |
2.8354 |
3.1839 |
2.1927 |
2.2113 |
3.9663 |
3.4714 |
1.0996 |
3.8626 |
2.6789 |
4.0445 |
2.4904 |
2.3545 |
4.3253 |
| 4.9246 |
1.7699 |
4.3851 |
2.9695 |
3.6802 |
| H15 |
2.8354 |
2.1927 |
3.1839 |
3.4714 |
1.0996 |
2.2113 |
3.9663 |
2.6789 |
3.8626 |
2.4904 |
4.0445 |
4.3253 |
2.3545 |
4.9246 |
| 4.3851 |
1.7699 |
3.6802 |
2.9695 |
| H16 |
3.3580 |
3.2135 |
2.2048 |
2.2323 |
3.3191 |
2.6910 |
1.0992 |
4.2827 |
3.7459 |
4.2165 |
2.7135 |
2.9695 |
3.6802 |
1.7699 |
4.3851 |
| 3.4094 |
2.4147 |
2.4070 |
| H17 |
3.3580 |
2.2048 |
3.2135 |
2.6910 |
1.0992 |
2.2323 |
3.3191 |
3.7459 |
4.2827 |
2.7135 |
4.2165 |
3.6802 |
2.9695 |
4.3851 |
1.7699 |
3.4094 |
| 2.4070 |
2.4147 |
| H18 |
3.3580 |
2.2048 |
3.2135 |
1.0992 |
2.6910 |
3.3191 |
2.2323 |
4.2827 |
3.7459 |
2.7135 |
4.2165 |
1.7699 |
4.3851 |
2.9695 |
3.6802 |
2.4147 |
2.4070 |
| 3.4094 |
| H19 |
3.3580 |
3.2135 |
2.2048 |
3.3191 |
2.2323 |
1.0992 |
2.6910 |
3.7459 |
4.2827 |
4.2165 |
2.7135 |
4.3851 |
1.7699 |
3.6802 |
2.9695 |
2.4070 |
2.4147 |
3.4094 |
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Maximum atom distance is 4.9246Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.543 |
|
C1 |
C2 |
C5 |
101.543 |
|
C1 |
C3 |
C6 |
101.543 |
|
C1 |
C3 |
C7 |
101.543 |
|
C2 |
C1 |
C3 |
94.437 |
|
C2 |
C4 |
C7 |
103.093 |
|
C2 |
C5 |
C6 |
103.093 |
|
C3 |
C6 |
C5 |
103.093 |
|
C3 |
C7 |
C4 |
103.093 |
|
C4 |
C2 |
C5 |
108.387 |
|
C6 |
C3 |
C7 |
108.387 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.227 |
|
C1 |
C3 |
H11 |
116.227 |
|
C2 |
C1 |
H8 |
113.254 |
|
C2 |
C1 |
H9 |
113.254 |
|
C2 |
C4 |
H12 |
110.872 |
|
C2 |
C4 |
H18 |
111.858 |
|
C2 |
C5 |
H15 |
110.872 |
|
C2 |
C5 |
H17 |
111.858 |
|
C3 |
C1 |
H8 |
113.254 |
|
C3 |
C1 |
H9 |
113.254 |
|
C3 |
C6 |
H13 |
110.872 |
|
C3 |
C6 |
H19 |
111.858 |
|
C3 |
C7 |
H14 |
110.872 |
|
C3 |
C7 |
H16 |
111.858 |
|
C4 |
C2 |
H10 |
113.875 |
|
C4 |
C7 |
H14 |
111.084 |
|
C4 |
C7 |
H16 |
112.782 |
|
C5 |
C2 |
H10 |
113.875 |
|
C5 |
C6 |
H13 |
111.084 |
|
C5 |
C6 |
H19 |
112.782 |
|
C6 |
C3 |
H11 |
113.875 |
|
C6 |
C5 |
H15 |
111.084 |
|
C6 |
C5 |
H17 |
112.782 |
|
C7 |
C3 |
H11 |
113.875 |
|
C7 |
C4 |
H12 |
111.084 |
|
C7 |
C4 |
H18 |
112.782 |
|
H8 |
C1 |
H9 |
108.919 |
|
H12 |
C4 |
H18 |
107.208 |
|
H13 |
C6 |
H19 |
107.208 |
|
H14 |
C7 |
H16 |
107.208 |
|
H15 |
C5 |
H17 |
107.208 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.