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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
HF/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3811 |
|
0.0000 |
0.0000 |
1.3811 |
| C2 |
0.0000 |
1.1271 |
0.3363 |
|
0.0000 |
1.1271 |
0.3363 |
| C3 |
0.0000 |
-1.1271 |
0.3363 |
|
0.0000 |
-1.1271 |
0.3363 |
| C4 |
1.2515 |
0.7786 |
-0.4905 |
|
1.2515 |
0.7786 |
-0.4905 |
| C5 |
-1.2515 |
0.7786 |
-0.4905 |
|
-1.2515 |
0.7786 |
-0.4905 |
| C6 |
-1.2515 |
-0.7786 |
-0.4905 |
|
-1.2515 |
-0.7786 |
-0.4905 |
| C7 |
1.2515 |
-0.7786 |
-0.4905 |
|
1.2515 |
-0.7786 |
-0.4905 |
| H8 |
-0.8828 |
0.0000 |
2.0139 |
|
-0.8828 |
0.0000 |
2.0139 |
| H9 |
0.8828 |
0.0000 |
2.0139 |
|
0.8828 |
0.0000 |
2.0139 |
| H10 |
0.0000 |
2.1402 |
0.7209 |
|
0.0000 |
2.1402 |
0.7209 |
| H11 |
0.0000 |
-2.1402 |
0.7209 |
|
0.0000 |
-2.1402 |
0.7209 |
| H12 |
2.1469 |
1.1668 |
-0.0149 |
|
2.1469 |
1.1668 |
-0.0149 |
| H13 |
-2.1469 |
-1.1668 |
-0.0149 |
|
-2.1469 |
-1.1668 |
-0.0149 |
| H14 |
2.1469 |
-1.1668 |
-0.0149 |
|
2.1469 |
-1.1668 |
-0.0149 |
| H15 |
-2.1469 |
1.1668 |
-0.0149 |
|
-2.1469 |
1.1668 |
-0.0149 |
| H16 |
1.2114 |
-1.1985 |
-1.4903 |
|
1.2114 |
-1.1985 |
-1.4903 |
| H17 |
-1.2114 |
1.1985 |
-1.4903 |
|
-1.2114 |
1.1985 |
-1.4903 |
| H18 |
1.2114 |
1.1985 |
-1.4903 |
|
1.2114 |
1.1985 |
-1.4903 |
| H19 |
-1.2114 |
-1.1985 |
-1.4903 |
|
-1.2114 |
-1.1985 |
-1.4903 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5368 |
1.5368 |
2.3823 |
2.3823 |
2.3823 |
2.3823 |
1.0862 |
1.0862 |
2.2397 |
2.2397 |
2.8142 |
2.8142 |
2.8142 |
2.8142 |
3.3390 |
3.3390 |
3.3390 |
3.3390 |
| C2 |
1.5368 |
| 2.2542 |
1.5399 |
1.5399 |
2.4252 |
2.4252 |
2.2055 |
2.2055 |
1.0836 |
3.2898 |
2.1759 |
3.1615 |
3.1615 |
2.1759 |
3.1957 |
2.1930 |
2.1930 |
3.1957 |
| C3 |
1.5368 |
2.2542 |
| 2.4252 |
2.4252 |
1.5399 |
1.5399 |
2.2055 |
2.2055 |
3.2898 |
1.0836 |
3.1615 |
2.1759 |
2.1759 |
3.1615 |
2.1930 |
3.1957 |
3.1957 |
2.1930 |
| C4 |
2.3823 |
1.5399 |
2.4252 |
| 2.5031 |
2.9479 |
1.5573 |
3.3814 |
2.6485 |
2.2108 |
3.3990 |
1.0856 |
3.9447 |
2.1938 |
3.4535 |
2.2159 |
2.6911 |
1.0852 |
3.3128 |
| C5 |
2.3823 |
1.5399 |
2.4252 |
2.5031 |
|
1.5573 |
2.9479 |
2.6485 |
3.3814 |
2.2108 |
3.3990 |
3.4535 |
2.1938 |
3.9447 |
1.0856 |
3.3128 |
1.0852 |
2.6911 |
2.2159 |
| C6 |
2.3823 |
2.4252 |
1.5399 |
2.9479 |
1.5573 |
| 2.5031 |
2.6485 |
3.3814 |
3.3990 |
2.2108 |
3.9447 |
1.0856 |
3.4535 |
2.1938 |
2.6911 |
2.2159 |
3.3128 |
1.0852 |
| C7 |
2.3823 |
2.4252 |
1.5399 |
1.5573 |
2.9479 |
2.5031 |
| 3.3814 |
2.6485 |
3.3990 |
2.2108 |
2.1938 |
3.4535 |
1.0856 |
3.9447 |
1.0852 |
3.3128 |
2.2159 |
2.6911 |
| H8 |
1.0862 |
2.2055 |
2.2055 |
3.3814 |
2.6485 |
2.6485 |
3.3814 |
| 1.7656 |
2.6517 |
2.6517 |
3.8285 |
2.6601 |
3.8285 |
2.6601 |
4.2546 |
3.7181 |
4.2546 |
3.7181 |
| H9 |
1.0862 |
2.2055 |
2.2055 |
2.6485 |
3.3814 |
3.3814 |
2.6485 |
1.7656 |
| 2.6517 |
2.6517 |
2.6601 |
3.8285 |
2.6601 |
3.8285 |
3.7181 |
4.2546 |
3.7181 |
4.2546 |
| H10 |
2.2397 |
1.0836 |
3.2898 |
2.2108 |
2.2108 |
3.3990 |
3.3990 |
2.6517 |
2.6517 |
| 4.2804 |
2.4695 |
4.0109 |
4.0109 |
2.4695 |
4.1838 |
2.6914 |
2.6914 |
4.1838 |
| H11 |
2.2397 |
3.2898 |
1.0836 |
3.3990 |
3.3990 |
2.2108 |
2.2108 |
2.6517 |
2.6517 |
4.2804 |
| 4.0109 |
2.4695 |
2.4695 |
4.0109 |
2.6914 |
4.1838 |
4.1838 |
2.6914 |
| H12 |
2.8142 |
2.1759 |
3.1615 |
1.0856 |
3.4535 |
3.9447 |
2.1938 |
3.8285 |
2.6601 |
2.4695 |
4.0109 |
| 4.8871 |
2.3337 |
4.2939 |
2.9406 |
3.6682 |
1.7473 |
4.3646 |
| H13 |
2.8142 |
3.1615 |
2.1759 |
3.9447 |
2.1938 |
1.0856 |
3.4535 |
2.6601 |
3.8285 |
4.0109 |
2.4695 |
4.8871 |
| 4.2939 |
2.3337 |
3.6682 |
2.9406 |
4.3646 |
1.7473 |
| H14 |
2.8142 |
3.1615 |
2.1759 |
2.1938 |
3.9447 |
3.4535 |
1.0856 |
3.8285 |
2.6601 |
4.0109 |
2.4695 |
2.3337 |
4.2939 |
| 4.8871 |
1.7473 |
4.3646 |
2.9406 |
3.6682 |
| H15 |
2.8142 |
2.1759 |
3.1615 |
3.4535 |
1.0856 |
2.1938 |
3.9447 |
2.6601 |
3.8285 |
2.4695 |
4.0109 |
4.2939 |
2.3337 |
4.8871 |
| 4.3646 |
1.7473 |
3.6682 |
2.9406 |
| H16 |
3.3390 |
3.1957 |
2.1930 |
2.2159 |
3.3128 |
2.6911 |
1.0852 |
4.2546 |
3.7181 |
4.1838 |
2.6914 |
2.9406 |
3.6682 |
1.7473 |
4.3646 |
| 3.4081 |
2.3970 |
2.4227 |
| H17 |
3.3390 |
2.1930 |
3.1957 |
2.6911 |
1.0852 |
2.2159 |
3.3128 |
3.7181 |
4.2546 |
2.6914 |
4.1838 |
3.6682 |
2.9406 |
4.3646 |
1.7473 |
3.4081 |
| 2.4227 |
2.3970 |
| H18 |
3.3390 |
2.1930 |
3.1957 |
1.0852 |
2.6911 |
3.3128 |
2.2159 |
4.2546 |
3.7181 |
2.6914 |
4.1838 |
1.7473 |
4.3646 |
2.9406 |
3.6682 |
2.3970 |
2.4227 |
| 3.4081 |
| H19 |
3.3390 |
3.1957 |
2.1930 |
3.3128 |
2.2159 |
1.0852 |
2.6911 |
3.7181 |
4.2546 |
4.1838 |
2.6914 |
4.3646 |
1.7473 |
3.6682 |
2.9406 |
2.4227 |
2.3970 |
3.4081 |
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Maximum atom distance is 4.8871Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.480 |
|
C1 |
C2 |
C5 |
101.480 |
|
C1 |
C3 |
C6 |
101.480 |
|
C1 |
C3 |
C7 |
101.480 |
|
C2 |
C1 |
C3 |
94.343 |
|
C2 |
C4 |
C7 |
103.079 |
|
C2 |
C5 |
C6 |
103.079 |
|
C3 |
C6 |
C5 |
103.079 |
|
C3 |
C7 |
C4 |
103.079 |
|
C4 |
C2 |
C5 |
108.726 |
|
C6 |
C3 |
C7 |
108.726 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.382 |
|
C1 |
C3 |
H11 |
116.382 |
|
C2 |
C1 |
H8 |
113.333 |
|
C2 |
C1 |
H9 |
113.333 |
|
C2 |
C4 |
H12 |
110.747 |
|
C2 |
C4 |
H18 |
112.151 |
|
C2 |
C5 |
H15 |
110.747 |
|
C2 |
C5 |
H17 |
112.151 |
|
C3 |
C1 |
H8 |
113.333 |
|
C3 |
C1 |
H9 |
113.333 |
|
C3 |
C6 |
H13 |
110.747 |
|
C3 |
C6 |
H19 |
112.151 |
|
C3 |
C7 |
H14 |
110.747 |
|
C3 |
C7 |
H16 |
112.151 |
|
C4 |
C2 |
H10 |
113.711 |
|
C4 |
C7 |
H14 |
110.952 |
|
C4 |
C7 |
H16 |
112.763 |
|
C5 |
C2 |
H10 |
113.711 |
|
C5 |
C6 |
H13 |
110.952 |
|
C5 |
C6 |
H19 |
112.763 |
|
C6 |
C3 |
H11 |
113.711 |
|
C6 |
C5 |
H15 |
110.952 |
|
C6 |
C5 |
H17 |
112.763 |
|
C7 |
C3 |
H11 |
113.711 |
|
C7 |
C4 |
H12 |
110.952 |
|
C7 |
C4 |
H18 |
112.763 |
|
H8 |
C1 |
H9 |
108.728 |
|
H12 |
C4 |
H18 |
107.202 |
|
H13 |
C6 |
H19 |
107.202 |
|
H14 |
C7 |
H16 |
107.202 |
|
H15 |
C5 |
H17 |
107.202 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.