|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B97D3/aug-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 |
1.3873 |
|
0.0000 |
0.0000 |
1.3873 |
| C2 |
0.0000 |
1.1318 |
0.3408 |
|
0.0000 |
1.1318 |
0.3408 |
| C3 |
0.0000 |
-1.1318 |
0.3408 |
|
0.0000 |
-1.1318 |
0.3408 |
| C4 |
1.2525 |
0.7819 |
-0.4933 |
|
1.2525 |
0.7819 |
-0.4933 |
| C5 |
-1.2525 |
0.7819 |
-0.4933 |
|
-1.2525 |
0.7819 |
-0.4933 |
| C6 |
-1.2525 |
-0.7819 |
-0.4933 |
|
-1.2525 |
-0.7819 |
-0.4933 |
| C7 |
1.2525 |
-0.7819 |
-0.4933 |
|
1.2525 |
-0.7819 |
-0.4933 |
| H8 |
-0.8917 |
0.0000 |
2.0232 |
|
-0.8917 |
0.0000 |
2.0232 |
| H9 |
0.8917 |
0.0000 |
2.0232 |
|
0.8917 |
0.0000 |
2.0232 |
| H10 |
0.0000 |
2.1517 |
0.7327 |
|
0.0000 |
2.1517 |
0.7327 |
| H11 |
0.0000 |
-2.1517 |
0.7327 |
|
0.0000 |
-2.1517 |
0.7327 |
| H12 |
2.1575 |
1.1758 |
-0.0195 |
|
2.1575 |
1.1758 |
-0.0195 |
| H13 |
-2.1575 |
-1.1758 |
-0.0195 |
|
-2.1575 |
-1.1758 |
-0.0195 |
| H14 |
2.1575 |
-1.1758 |
-0.0195 |
|
2.1575 |
-1.1758 |
-0.0195 |
| H15 |
-2.1575 |
1.1758 |
-0.0195 |
|
-2.1575 |
1.1758 |
-0.0195 |
| H16 |
1.2005 |
-1.2032 |
-1.5020 |
|
1.2005 |
-1.2032 |
-1.5020 |
| H17 |
-1.2005 |
1.2032 |
-1.5020 |
|
-1.2005 |
1.2032 |
-1.5020 |
| H18 |
1.2005 |
1.2032 |
-1.5020 |
|
1.2005 |
1.2032 |
-1.5020 |
| H19 |
-1.2005 |
-1.2032 |
-1.5020 |
|
-1.2005 |
-1.2032 |
-1.5020 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5415 |
1.5415 |
2.3909 |
2.3909 |
2.3909 |
2.3909 |
1.0952 |
1.0952 |
2.2490 |
2.2490 |
2.8313 |
2.8313 |
2.8313 |
2.8313 |
3.3521 |
3.3521 |
3.3521 |
3.3521 |
| C2 |
1.5415 |
| 2.2637 |
1.5449 |
1.5449 |
2.4345 |
2.4345 |
2.2151 |
2.2151 |
1.0926 |
3.3068 |
2.1878 |
3.1796 |
3.1796 |
2.1878 |
3.2077 |
2.2004 |
2.2004 |
3.2077 |
| C3 |
1.5415 |
2.2637 |
| 2.4345 |
2.4345 |
1.5449 |
1.5449 |
2.2151 |
2.2151 |
3.3068 |
1.0926 |
3.1796 |
2.1878 |
2.1878 |
3.1796 |
2.2004 |
3.2077 |
3.2077 |
2.2004 |
| C4 |
2.3909 |
1.5449 |
2.4345 |
| 2.5050 |
2.9531 |
1.5639 |
3.3973 |
2.6597 |
2.2244 |
3.4173 |
1.0948 |
3.9604 |
2.2082 |
3.4652 |
2.2274 |
2.6855 |
1.0944 |
3.3129 |
| C5 |
2.3909 |
1.5449 |
2.4345 |
2.5050 |
|
1.5639 |
2.9531 |
2.6597 |
3.3973 |
2.2244 |
3.4173 |
3.4652 |
2.2082 |
3.9604 |
1.0948 |
3.3129 |
1.0944 |
2.6855 |
2.2274 |
| C6 |
2.3909 |
2.4345 |
1.5449 |
2.9531 |
1.5639 |
| 2.5050 |
2.6597 |
3.3973 |
3.4173 |
2.2244 |
3.9604 |
1.0948 |
3.4652 |
2.2082 |
2.6855 |
2.2274 |
3.3129 |
1.0944 |
| C7 |
2.3909 |
2.4345 |
1.5449 |
1.5639 |
2.9531 |
2.5050 |
| 3.3973 |
2.6597 |
3.4173 |
2.2244 |
2.2082 |
3.4652 |
1.0948 |
3.9604 |
1.0944 |
3.3129 |
2.2274 |
2.6855 |
| H8 |
1.0952 |
2.2151 |
2.2151 |
3.3973 |
2.6597 |
2.6597 |
3.3973 |
| 1.7834 |
2.6627 |
2.6627 |
3.8539 |
2.6753 |
3.8539 |
2.6753 |
4.2722 |
3.7376 |
4.2722 |
3.7376 |
| H9 |
1.0952 |
2.2151 |
2.2151 |
2.6597 |
3.3973 |
3.3973 |
2.6597 |
1.7834 |
| 2.6627 |
2.6627 |
2.6753 |
3.8539 |
2.6753 |
3.8539 |
3.7376 |
4.2722 |
3.7376 |
4.2722 |
| H10 |
2.2490 |
1.0926 |
3.3068 |
2.2244 |
2.2244 |
3.4173 |
3.4173 |
2.6627 |
2.6627 |
| 4.3034 |
2.4846 |
4.0364 |
4.0364 |
2.4846 |
4.2060 |
2.7083 |
2.7083 |
4.2060 |
| H11 |
2.2490 |
3.3068 |
1.0926 |
3.4173 |
3.4173 |
2.2244 |
2.2244 |
2.6627 |
2.6627 |
4.3034 |
| 4.0364 |
2.4846 |
2.4846 |
4.0364 |
2.7083 |
4.2060 |
4.2060 |
2.7083 |
| H12 |
2.8313 |
2.1878 |
3.1796 |
1.0948 |
3.4652 |
3.9604 |
2.2082 |
3.8539 |
2.6753 |
2.4846 |
4.0364 |
| 4.9142 |
2.3515 |
4.3150 |
2.9620 |
3.6708 |
1.7648 |
4.3742 |
| H13 |
2.8313 |
3.1796 |
2.1878 |
3.9604 |
2.2082 |
1.0948 |
3.4652 |
2.6753 |
3.8539 |
4.0364 |
2.4846 |
4.9142 |
| 4.3150 |
2.3515 |
3.6708 |
2.9620 |
4.3742 |
1.7648 |
| H14 |
2.8313 |
3.1796 |
2.1878 |
2.2082 |
3.9604 |
3.4652 |
1.0948 |
3.8539 |
2.6753 |
4.0364 |
2.4846 |
2.3515 |
4.3150 |
| 4.9142 |
1.7648 |
4.3742 |
2.9620 |
3.6708 |
| H15 |
2.8313 |
2.1878 |
3.1796 |
3.4652 |
1.0948 |
2.2082 |
3.9604 |
2.6753 |
3.8539 |
2.4846 |
4.0364 |
4.3150 |
2.3515 |
4.9142 |
| 4.3742 |
1.7648 |
3.6708 |
2.9620 |
| H16 |
3.3521 |
3.2077 |
2.2004 |
2.2274 |
3.3129 |
2.6855 |
1.0944 |
4.2722 |
3.7376 |
4.2060 |
2.7083 |
2.9620 |
3.6708 |
1.7648 |
4.3742 |
| 3.3994 |
2.4065 |
2.4010 |
| H17 |
3.3521 |
2.2004 |
3.2077 |
2.6855 |
1.0944 |
2.2274 |
3.3129 |
3.7376 |
4.2722 |
2.7083 |
4.2060 |
3.6708 |
2.9620 |
4.3742 |
1.7648 |
3.3994 |
| 2.4010 |
2.4065 |
| H18 |
3.3521 |
2.2004 |
3.2077 |
1.0944 |
2.6855 |
3.3129 |
2.2274 |
4.2722 |
3.7376 |
2.7083 |
4.2060 |
1.7648 |
4.3742 |
2.9620 |
3.6708 |
2.4065 |
2.4010 |
| 3.3994 |
| H19 |
3.3521 |
3.2077 |
2.2004 |
3.3129 |
2.2274 |
1.0944 |
2.6855 |
3.7376 |
4.2722 |
4.2060 |
2.7083 |
4.3742 |
1.7648 |
3.6708 |
2.9620 |
2.4010 |
2.4065 |
3.3994 |
|
Maximum atom distance is 4.9142Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.550 |
|
C1 |
C2 |
C5 |
101.550 |
|
C1 |
C3 |
C6 |
101.550 |
|
C1 |
C3 |
C7 |
101.550 |
|
C2 |
C1 |
C3 |
94.485 |
|
C2 |
C4 |
C7 |
103.090 |
|
C2 |
C5 |
C6 |
103.090 |
|
C3 |
C6 |
C5 |
103.090 |
|
C3 |
C7 |
C4 |
103.090 |
|
C4 |
C2 |
C5 |
108.333 |
|
C6 |
C3 |
C7 |
108.333 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.218 |
|
C1 |
C3 |
H11 |
116.218 |
|
C2 |
C1 |
H8 |
113.215 |
|
C2 |
C1 |
H9 |
113.215 |
|
C2 |
C4 |
H12 |
110.800 |
|
C2 |
C4 |
H18 |
111.832 |
|
C2 |
C5 |
H15 |
110.800 |
|
C2 |
C5 |
H17 |
111.832 |
|
C3 |
C1 |
H8 |
113.215 |
|
C3 |
C1 |
H9 |
113.215 |
|
C3 |
C6 |
H13 |
110.800 |
|
C3 |
C6 |
H19 |
111.832 |
|
C3 |
C7 |
H14 |
110.800 |
|
C3 |
C7 |
H16 |
111.832 |
|
C4 |
C2 |
H10 |
113.896 |
|
C4 |
C7 |
H14 |
111.082 |
|
C4 |
C7 |
H16 |
112.641 |
|
C5 |
C2 |
H10 |
113.896 |
|
C5 |
C6 |
H13 |
111.082 |
|
C5 |
C6 |
H19 |
112.641 |
|
C6 |
C3 |
H11 |
113.896 |
|
C6 |
C5 |
H15 |
111.082 |
|
C6 |
C5 |
H17 |
112.641 |
|
C7 |
C3 |
H11 |
113.896 |
|
C7 |
C4 |
H12 |
111.082 |
|
C7 |
C4 |
H18 |
112.641 |
|
H8 |
C1 |
H9 |
109.011 |
|
H12 |
C4 |
H18 |
107.438 |
|
H13 |
C6 |
H19 |
107.438 |
|
H14 |
C7 |
H16 |
107.438 |
|
H15 |
C5 |
H17 |
107.438 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.