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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
B1B95/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3794 |
|
0.0000 |
0.0000 |
1.3794 |
| C2 |
0.0000 |
1.1259 |
0.3390 |
|
0.0000 |
1.1259 |
0.3390 |
| C3 |
0.0000 |
-1.1259 |
0.3390 |
|
0.0000 |
-1.1259 |
0.3390 |
| C4 |
1.2453 |
0.7770 |
-0.4906 |
|
1.2453 |
0.7770 |
-0.4906 |
| C5 |
-1.2453 |
0.7770 |
-0.4906 |
|
-1.2453 |
0.7770 |
-0.4906 |
| C6 |
-1.2453 |
-0.7770 |
-0.4906 |
|
-1.2453 |
-0.7770 |
-0.4906 |
| C7 |
1.2453 |
-0.7770 |
-0.4906 |
|
1.2453 |
-0.7770 |
-0.4906 |
| H8 |
-0.8914 |
0.0000 |
2.0150 |
|
-0.8914 |
0.0000 |
2.0150 |
| H9 |
0.8914 |
0.0000 |
2.0150 |
|
0.8914 |
0.0000 |
2.0150 |
| H10 |
0.0000 |
2.1461 |
0.7293 |
|
0.0000 |
2.1461 |
0.7293 |
| H11 |
0.0000 |
-2.1461 |
0.7293 |
|
0.0000 |
-2.1461 |
0.7293 |
| H12 |
2.1498 |
1.1705 |
-0.0173 |
|
2.1498 |
1.1705 |
-0.0173 |
| H13 |
-2.1498 |
-1.1705 |
-0.0173 |
|
-2.1498 |
-1.1705 |
-0.0173 |
| H14 |
2.1498 |
-1.1705 |
-0.0173 |
|
2.1498 |
-1.1705 |
-0.0173 |
| H15 |
-2.1498 |
1.1705 |
-0.0173 |
|
-2.1498 |
1.1705 |
-0.0173 |
| H16 |
1.1963 |
-1.2010 |
-1.4976 |
|
1.1963 |
-1.2010 |
-1.4976 |
| H17 |
-1.1963 |
1.2010 |
-1.4976 |
|
-1.1963 |
1.2010 |
-1.4976 |
| H18 |
1.1963 |
1.2010 |
-1.4976 |
|
1.1963 |
1.2010 |
-1.4976 |
| H19 |
-1.1963 |
-1.2010 |
-1.4976 |
|
-1.1963 |
-1.2010 |
-1.4976 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5330 |
1.5330 |
2.3773 |
2.3773 |
2.3773 |
2.3773 |
1.0948 |
1.0948 |
2.2424 |
2.2424 |
2.8182 |
2.8182 |
2.8182 |
2.8182 |
3.3393 |
3.3393 |
3.3393 |
3.3393 |
| C2 |
1.5330 |
| 2.2518 |
1.5365 |
1.5365 |
2.4208 |
2.4208 |
2.2071 |
2.2071 |
1.0923 |
3.2952 |
2.1795 |
3.1658 |
3.1658 |
2.1795 |
3.1967 |
2.1932 |
2.1932 |
3.1967 |
| C3 |
1.5330 |
2.2518 |
| 2.4208 |
2.4208 |
1.5365 |
1.5365 |
2.2071 |
2.2071 |
3.2952 |
1.0923 |
3.1658 |
2.1795 |
2.1795 |
3.1658 |
2.1932 |
3.1967 |
3.1967 |
2.1932 |
| C4 |
2.3773 |
1.5365 |
2.4208 |
| 2.4906 |
2.9357 |
1.5540 |
3.3834 |
2.6471 |
2.2166 |
3.4034 |
1.0940 |
3.9425 |
2.1989 |
3.4504 |
2.2202 |
2.6750 |
1.0938 |
3.2997 |
| C5 |
2.3773 |
1.5365 |
2.4208 |
2.4906 |
|
1.5540 |
2.9357 |
2.6471 |
3.3834 |
2.2166 |
3.4034 |
3.4504 |
2.1989 |
3.9425 |
1.0940 |
3.2997 |
1.0938 |
2.6750 |
2.2202 |
| C6 |
2.3773 |
2.4208 |
1.5365 |
2.9357 |
1.5540 |
| 2.4906 |
2.6471 |
3.3834 |
3.4034 |
2.2166 |
3.9425 |
1.0940 |
3.4504 |
2.1989 |
2.6750 |
2.2202 |
3.2997 |
1.0938 |
| C7 |
2.3773 |
2.4208 |
1.5365 |
1.5540 |
2.9357 |
2.4906 |
| 3.3834 |
2.6471 |
3.4034 |
2.2166 |
2.1989 |
3.4504 |
1.0940 |
3.9425 |
1.0938 |
3.2997 |
2.2202 |
2.6750 |
| H8 |
1.0948 |
2.2071 |
2.2071 |
3.3834 |
2.6471 |
2.6471 |
3.3834 |
| 1.7827 |
2.6558 |
2.6558 |
3.8404 |
2.6616 |
3.8404 |
2.6616 |
4.2591 |
3.7248 |
4.2591 |
3.7248 |
| H9 |
1.0948 |
2.2071 |
2.2071 |
2.6471 |
3.3834 |
3.3834 |
2.6471 |
1.7827 |
| 2.6558 |
2.6558 |
2.6616 |
3.8404 |
2.6616 |
3.8404 |
3.7248 |
4.2591 |
3.7248 |
4.2591 |
| H10 |
2.2424 |
1.0923 |
3.2952 |
2.2166 |
2.2166 |
3.4034 |
3.4034 |
2.6558 |
2.6558 |
| 4.2922 |
2.4760 |
4.0223 |
4.0223 |
2.4760 |
4.1945 |
2.6988 |
2.6988 |
4.1945 |
| H11 |
2.2424 |
3.2952 |
1.0923 |
3.4034 |
3.4034 |
2.2166 |
2.2166 |
2.6558 |
2.6558 |
4.2922 |
| 4.0223 |
2.4760 |
2.4760 |
4.0223 |
2.6988 |
4.1945 |
4.1945 |
2.6988 |
| H12 |
2.8182 |
2.1795 |
3.1658 |
1.0940 |
3.4504 |
3.9425 |
2.1989 |
3.8404 |
2.6616 |
2.4760 |
4.0223 |
| 4.8956 |
2.3411 |
4.2995 |
2.9538 |
3.6590 |
1.7611 |
4.3603 |
| H13 |
2.8182 |
3.1658 |
2.1795 |
3.9425 |
2.1989 |
1.0940 |
3.4504 |
2.6616 |
3.8404 |
4.0223 |
2.4760 |
4.8956 |
| 4.2995 |
2.3411 |
3.6590 |
2.9538 |
4.3603 |
1.7611 |
| H14 |
2.8182 |
3.1658 |
2.1795 |
2.1989 |
3.9425 |
3.4504 |
1.0940 |
3.8404 |
2.6616 |
4.0223 |
2.4760 |
2.3411 |
4.2995 |
| 4.8956 |
1.7611 |
4.3603 |
2.9538 |
3.6590 |
| H15 |
2.8182 |
2.1795 |
3.1658 |
3.4504 |
1.0940 |
2.1989 |
3.9425 |
2.6616 |
3.8404 |
2.4760 |
4.0223 |
4.2995 |
2.3411 |
4.8956 |
| 4.3603 |
1.7611 |
3.6590 |
2.9538 |
| H16 |
3.3393 |
3.1967 |
2.1932 |
2.2202 |
3.2997 |
2.6750 |
1.0938 |
4.2591 |
3.7248 |
4.1945 |
2.6988 |
2.9538 |
3.6590 |
1.7611 |
4.3603 |
| 3.3904 |
2.4021 |
2.3926 |
| H17 |
3.3393 |
2.1932 |
3.1967 |
2.6750 |
1.0938 |
2.2202 |
3.2997 |
3.7248 |
4.2591 |
2.6988 |
4.1945 |
3.6590 |
2.9538 |
4.3603 |
1.7611 |
3.3904 |
| 2.3926 |
2.4021 |
| H18 |
3.3393 |
2.1932 |
3.1967 |
1.0938 |
2.6750 |
3.2997 |
2.2202 |
4.2591 |
3.7248 |
2.6988 |
4.1945 |
1.7611 |
4.3603 |
2.9538 |
3.6590 |
2.4021 |
2.3926 |
| 3.3904 |
| H19 |
3.3393 |
3.1967 |
2.1932 |
3.2997 |
2.2202 |
1.0938 |
2.6750 |
3.7248 |
4.2591 |
4.1945 |
2.6988 |
4.3603 |
1.7611 |
3.6590 |
2.9538 |
2.3926 |
2.4021 |
3.3904 |
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Maximum atom distance is 4.8956Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.517 |
|
C1 |
C2 |
C5 |
101.517 |
|
C1 |
C3 |
C6 |
101.517 |
|
C1 |
C3 |
C7 |
101.517 |
|
C2 |
C1 |
C3 |
94.520 |
|
C2 |
C4 |
C7 |
103.126 |
|
C2 |
C5 |
C6 |
103.126 |
|
C3 |
C6 |
C5 |
103.126 |
|
C3 |
C7 |
C4 |
103.126 |
|
C4 |
C2 |
C5 |
108.287 |
|
C6 |
C3 |
C7 |
108.287 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.324 |
|
C1 |
C3 |
H11 |
116.324 |
|
C2 |
C1 |
H8 |
113.205 |
|
C2 |
C1 |
H9 |
113.205 |
|
C2 |
C4 |
H12 |
110.777 |
|
C2 |
C4 |
H18 |
111.886 |
|
C2 |
C5 |
H15 |
110.777 |
|
C2 |
C5 |
H17 |
111.886 |
|
C3 |
C1 |
H8 |
113.205 |
|
C3 |
C1 |
H9 |
113.205 |
|
C3 |
C6 |
H13 |
110.777 |
|
C3 |
C6 |
H19 |
111.886 |
|
C3 |
C7 |
H14 |
110.777 |
|
C3 |
C7 |
H16 |
111.886 |
|
C4 |
C2 |
H10 |
113.893 |
|
C4 |
C7 |
H14 |
111.083 |
|
C4 |
C7 |
H16 |
112.811 |
|
C5 |
C2 |
H10 |
113.893 |
|
C5 |
C6 |
H13 |
111.083 |
|
C5 |
C6 |
H19 |
112.811 |
|
C6 |
C3 |
H11 |
113.893 |
|
C6 |
C5 |
H15 |
111.083 |
|
C6 |
C5 |
H17 |
112.811 |
|
C7 |
C3 |
H11 |
113.893 |
|
C7 |
C4 |
H12 |
111.083 |
|
C7 |
C4 |
H18 |
112.811 |
|
H8 |
C1 |
H9 |
109.018 |
|
H12 |
C4 |
H18 |
107.213 |
|
H13 |
C6 |
H19 |
107.213 |
|
H14 |
C7 |
H16 |
107.213 |
|
H15 |
C5 |
H17 |
107.213 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.