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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
mPW1PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3813 |
|
0.0000 |
0.0000 |
1.3813 |
| C2 |
0.0000 |
1.1278 |
0.3388 |
|
0.0000 |
1.1278 |
0.3388 |
| C3 |
0.0000 |
-1.1278 |
0.3388 |
|
0.0000 |
-1.1278 |
0.3388 |
| C4 |
1.2479 |
0.7780 |
-0.4912 |
|
1.2479 |
0.7780 |
-0.4912 |
| C5 |
-1.2479 |
0.7780 |
-0.4912 |
|
-1.2479 |
0.7780 |
-0.4912 |
| C6 |
-1.2479 |
-0.7780 |
-0.4912 |
|
-1.2479 |
-0.7780 |
-0.4912 |
| C7 |
1.2479 |
-0.7780 |
-0.4912 |
|
1.2479 |
-0.7780 |
-0.4912 |
| H8 |
-0.8909 |
0.0000 |
2.0188 |
|
-0.8909 |
0.0000 |
2.0188 |
| H9 |
0.8909 |
0.0000 |
2.0188 |
|
0.8909 |
0.0000 |
2.0188 |
| H10 |
0.0000 |
2.1486 |
0.7294 |
|
0.0000 |
2.1486 |
0.7294 |
| H11 |
0.0000 |
-2.1486 |
0.7294 |
|
0.0000 |
-2.1486 |
0.7294 |
| H12 |
2.1526 |
1.1717 |
-0.0165 |
|
2.1526 |
1.1717 |
-0.0165 |
| H13 |
-2.1526 |
-1.1717 |
-0.0165 |
|
-2.1526 |
-1.1717 |
-0.0165 |
| H14 |
2.1526 |
-1.1717 |
-0.0165 |
|
2.1526 |
-1.1717 |
-0.0165 |
| H15 |
-2.1526 |
1.1717 |
-0.0165 |
|
-2.1526 |
1.1717 |
-0.0165 |
| H16 |
1.2011 |
-1.2023 |
-1.4990 |
|
1.2011 |
-1.2023 |
-1.4990 |
| H17 |
-1.2011 |
1.2023 |
-1.4990 |
|
-1.2011 |
1.2023 |
-1.4990 |
| H18 |
1.2011 |
1.2023 |
-1.4990 |
|
1.2011 |
1.2023 |
-1.4990 |
| H19 |
-1.2011 |
-1.2023 |
-1.4990 |
|
-1.2011 |
-1.2023 |
-1.4990 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5358 |
1.5358 |
2.3809 |
2.3809 |
2.3809 |
2.3809 |
1.0955 |
1.0955 |
2.2453 |
2.2453 |
2.8215 |
2.8215 |
2.8215 |
2.8215 |
3.3443 |
3.3443 |
3.3443 |
3.3443 |
| C2 |
1.5358 |
| 2.2555 |
1.5390 |
1.5390 |
2.4245 |
2.4245 |
2.2109 |
2.2109 |
1.0930 |
3.2995 |
2.1822 |
3.1698 |
3.1698 |
2.1822 |
3.2015 |
2.1968 |
2.1968 |
3.2015 |
| C3 |
1.5358 |
2.2555 |
| 2.4245 |
2.4245 |
1.5390 |
1.5390 |
2.2109 |
2.2109 |
3.2995 |
1.0930 |
3.1698 |
2.1822 |
2.1822 |
3.1698 |
2.1968 |
3.2015 |
3.2015 |
2.1968 |
| C4 |
2.3809 |
1.5390 |
2.4245 |
| 2.4958 |
2.9412 |
1.5561 |
3.3882 |
2.6520 |
2.2194 |
3.4077 |
1.0949 |
3.9485 |
2.2012 |
3.4560 |
2.2226 |
2.6820 |
1.0945 |
3.3068 |
| C5 |
2.3809 |
1.5390 |
2.4245 |
2.4958 |
|
1.5561 |
2.9412 |
2.6520 |
3.3882 |
2.2194 |
3.4077 |
3.4560 |
2.2012 |
3.9485 |
1.0949 |
3.3068 |
1.0945 |
2.6820 |
2.2226 |
| C6 |
2.3809 |
2.4245 |
1.5390 |
2.9412 |
1.5561 |
| 2.4958 |
2.6520 |
3.3882 |
3.4077 |
2.2194 |
3.9485 |
1.0949 |
3.4560 |
2.2012 |
2.6820 |
2.2226 |
3.3068 |
1.0945 |
| C7 |
2.3809 |
2.4245 |
1.5390 |
1.5561 |
2.9412 |
2.4958 |
| 3.3882 |
2.6520 |
3.4077 |
2.2194 |
2.2012 |
3.4560 |
1.0949 |
3.9485 |
1.0945 |
3.3068 |
2.2226 |
2.6820 |
| H8 |
1.0955 |
2.2109 |
2.2109 |
3.3882 |
2.6520 |
2.6520 |
3.3882 |
| 1.7818 |
2.6594 |
2.6594 |
3.8443 |
2.6660 |
3.8443 |
2.6660 |
4.2658 |
3.7306 |
4.2658 |
3.7306 |
| H9 |
1.0955 |
2.2109 |
2.2109 |
2.6520 |
3.3882 |
3.3882 |
2.6520 |
1.7818 |
| 2.6594 |
2.6594 |
2.6660 |
3.8443 |
2.6660 |
3.8443 |
3.7306 |
4.2658 |
3.7306 |
4.2658 |
| H10 |
2.2453 |
1.0930 |
3.2995 |
2.2194 |
2.2194 |
3.4077 |
3.4077 |
2.6594 |
2.6594 |
| 4.2972 |
2.4788 |
4.0267 |
4.0267 |
2.4788 |
4.1997 |
2.7026 |
2.7026 |
4.1997 |
| H11 |
2.2453 |
3.2995 |
1.0930 |
3.4077 |
3.4077 |
2.2194 |
2.2194 |
2.6594 |
2.6594 |
4.2972 |
| 4.0267 |
2.4788 |
2.4788 |
4.0267 |
2.7026 |
4.1997 |
4.1997 |
2.7026 |
| H12 |
2.8215 |
2.1822 |
3.1698 |
1.0949 |
3.4560 |
3.9485 |
2.2012 |
3.8443 |
2.6660 |
2.4788 |
4.0267 |
| 4.9017 |
2.3433 |
4.3053 |
2.9562 |
3.6669 |
1.7619 |
4.3682 |
| H13 |
2.8215 |
3.1698 |
2.1822 |
3.9485 |
2.2012 |
1.0949 |
3.4560 |
2.6660 |
3.8443 |
4.0267 |
2.4788 |
4.9017 |
| 4.3053 |
2.3433 |
3.6669 |
2.9562 |
4.3682 |
1.7619 |
| H14 |
2.8215 |
3.1698 |
2.1822 |
2.2012 |
3.9485 |
3.4560 |
1.0949 |
3.8443 |
2.6660 |
4.0267 |
2.4788 |
2.3433 |
4.3053 |
| 4.9017 |
1.7619 |
4.3682 |
2.9562 |
3.6669 |
| H15 |
2.8215 |
2.1822 |
3.1698 |
3.4560 |
1.0949 |
2.2012 |
3.9485 |
2.6660 |
3.8443 |
2.4788 |
4.0267 |
4.3053 |
2.3433 |
4.9017 |
| 4.3682 |
1.7619 |
3.6669 |
2.9562 |
| H16 |
3.3443 |
3.2015 |
2.1968 |
2.2226 |
3.3068 |
2.6820 |
1.0945 |
4.2658 |
3.7306 |
4.1997 |
2.7026 |
2.9562 |
3.6669 |
1.7619 |
4.3682 |
| 3.3989 |
2.4047 |
2.4021 |
| H17 |
3.3443 |
2.1968 |
3.2015 |
2.6820 |
1.0945 |
2.2226 |
3.3068 |
3.7306 |
4.2658 |
2.7026 |
4.1997 |
3.6669 |
2.9562 |
4.3682 |
1.7619 |
3.3989 |
| 2.4021 |
2.4047 |
| H18 |
3.3443 |
2.1968 |
3.2015 |
1.0945 |
2.6820 |
3.3068 |
2.2226 |
4.2658 |
3.7306 |
2.7026 |
4.1997 |
1.7619 |
4.3682 |
2.9562 |
3.6669 |
2.4047 |
2.4021 |
| 3.3989 |
| H19 |
3.3443 |
3.2015 |
2.1968 |
3.3068 |
2.2226 |
1.0945 |
2.6820 |
3.7306 |
4.2658 |
4.1997 |
2.7026 |
4.3682 |
1.7619 |
3.6669 |
2.9562 |
2.4021 |
2.4047 |
3.3989 |
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Maximum atom distance is 4.9017Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.492 |
|
C1 |
C2 |
C5 |
101.492 |
|
C1 |
C3 |
C6 |
101.492 |
|
C1 |
C3 |
C7 |
101.492 |
|
C2 |
C1 |
C3 |
94.501 |
|
C2 |
C4 |
C7 |
103.135 |
|
C2 |
C5 |
C6 |
103.135 |
|
C3 |
C6 |
C5 |
103.135 |
|
C3 |
C7 |
C4 |
103.135 |
|
C4 |
C2 |
C5 |
108.359 |
|
C6 |
C3 |
C7 |
108.359 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.312 |
|
C1 |
C3 |
H11 |
116.312 |
|
C2 |
C1 |
H8 |
113.267 |
|
C2 |
C1 |
H9 |
113.267 |
|
C2 |
C4 |
H12 |
110.764 |
|
C2 |
C4 |
H18 |
111.952 |
|
C2 |
C5 |
H15 |
110.764 |
|
C2 |
C5 |
H17 |
111.952 |
|
C3 |
C1 |
H8 |
113.267 |
|
C3 |
C1 |
H9 |
113.267 |
|
C3 |
C6 |
H13 |
110.764 |
|
C3 |
C6 |
H19 |
111.952 |
|
C3 |
C7 |
H14 |
110.764 |
|
C3 |
C7 |
H16 |
111.952 |
|
C4 |
C2 |
H10 |
113.889 |
|
C4 |
C7 |
H14 |
111.071 |
|
C4 |
C7 |
H16 |
112.809 |
|
C5 |
C2 |
H10 |
113.889 |
|
C5 |
C6 |
H13 |
111.071 |
|
C5 |
C6 |
H19 |
112.809 |
|
C6 |
C3 |
H11 |
113.889 |
|
C6 |
C5 |
H15 |
111.071 |
|
C6 |
C5 |
H17 |
112.809 |
|
C7 |
C3 |
H11 |
113.889 |
|
C7 |
C4 |
H12 |
111.071 |
|
C7 |
C4 |
H18 |
112.809 |
|
H8 |
C1 |
H9 |
108.826 |
|
H12 |
C4 |
H18 |
107.168 |
|
H13 |
C6 |
H19 |
107.168 |
|
H14 |
C7 |
H16 |
107.168 |
|
H15 |
C5 |
H17 |
107.168 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.