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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
QCISD/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4122 |
|
0.0000 |
0.0000 |
1.4122 |
| C2 |
0.0000 |
1.1520 |
0.3512 |
|
0.0000 |
1.1520 |
0.3512 |
| C3 |
0.0000 |
-1.1520 |
0.3512 |
|
0.0000 |
-1.1520 |
0.3512 |
| C4 |
1.2633 |
0.7945 |
-0.5032 |
|
1.2633 |
0.7945 |
-0.5032 |
| C5 |
-1.2633 |
0.7945 |
-0.5032 |
|
-1.2633 |
0.7945 |
-0.5032 |
| C6 |
-1.2633 |
-0.7945 |
-0.5032 |
|
-1.2633 |
-0.7945 |
-0.5032 |
| C7 |
1.2633 |
-0.7945 |
-0.5032 |
|
1.2633 |
-0.7945 |
-0.5032 |
| H8 |
-0.9023 |
0.0000 |
2.0394 |
|
-0.9023 |
0.0000 |
2.0394 |
| H9 |
0.9023 |
0.0000 |
2.0394 |
|
0.9023 |
0.0000 |
2.0394 |
| H10 |
0.0000 |
2.1757 |
0.7423 |
|
0.0000 |
2.1757 |
0.7423 |
| H11 |
0.0000 |
-2.1757 |
0.7423 |
|
0.0000 |
-2.1757 |
0.7423 |
| H12 |
2.1754 |
1.1816 |
-0.0263 |
|
2.1754 |
1.1816 |
-0.0263 |
| H13 |
-2.1754 |
-1.1816 |
-0.0263 |
|
-2.1754 |
-1.1816 |
-0.0263 |
| H14 |
2.1754 |
-1.1816 |
-0.0263 |
|
2.1754 |
-1.1816 |
-0.0263 |
| H15 |
-2.1754 |
1.1816 |
-0.0263 |
|
-2.1754 |
1.1816 |
-0.0263 |
| H16 |
1.1935 |
-1.2113 |
-1.5173 |
|
1.1935 |
-1.2113 |
-1.5173 |
| H17 |
-1.1935 |
1.2113 |
-1.5173 |
|
-1.1935 |
1.2113 |
-1.5173 |
| H18 |
1.1935 |
1.2113 |
-1.5173 |
|
1.1935 |
1.2113 |
-1.5173 |
| H19 |
-1.1935 |
-1.2113 |
-1.5173 |
|
-1.1935 |
-1.2113 |
-1.5173 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5661 |
1.5661 |
2.4282 |
2.4282 |
2.4282 |
2.4282 |
1.0990 |
1.0990 |
2.2765 |
2.2765 |
2.8632 |
2.8632 |
2.8632 |
2.8632 |
3.3873 |
3.3873 |
3.3873 |
3.3873 |
| C2 |
1.5661 |
| 2.3040 |
1.5665 |
1.5665 |
2.4729 |
2.4729 |
2.2341 |
2.2341 |
1.0959 |
3.3506 |
2.2081 |
3.2125 |
3.2125 |
2.2081 |
3.2405 |
2.2180 |
2.2180 |
3.2405 |
| C3 |
1.5661 |
2.3040 |
| 2.4729 |
2.4729 |
1.5665 |
1.5665 |
2.2341 |
2.2341 |
3.3506 |
1.0959 |
3.2125 |
2.2081 |
2.2081 |
3.2125 |
2.2180 |
3.2405 |
3.2405 |
2.2180 |
| C4 |
2.4282 |
1.5665 |
2.4729 |
| 2.5267 |
2.9849 |
1.5891 |
3.4332 |
2.6882 |
2.2483 |
3.4597 |
1.0996 |
3.9947 |
2.2281 |
3.4932 |
2.2487 |
2.6904 |
1.0986 |
3.3298 |
| C5 |
2.4282 |
1.5665 |
2.4729 |
2.5267 |
|
1.5891 |
2.9849 |
2.6882 |
3.4332 |
2.2483 |
3.4597 |
3.4932 |
2.2281 |
3.9947 |
1.0996 |
3.3298 |
1.0986 |
2.6904 |
2.2487 |
| C6 |
2.4282 |
2.4729 |
1.5665 |
2.9849 |
1.5891 |
| 2.5267 |
2.6882 |
3.4332 |
3.4597 |
2.2483 |
3.9947 |
1.0996 |
3.4932 |
2.2281 |
2.6904 |
2.2487 |
3.3298 |
1.0986 |
| C7 |
2.4282 |
2.4729 |
1.5665 |
1.5891 |
2.9849 |
2.5267 |
| 3.4332 |
2.6882 |
3.4597 |
2.2483 |
2.2281 |
3.4932 |
1.0996 |
3.9947 |
1.0986 |
3.3298 |
2.2487 |
2.6904 |
| H8 |
1.0990 |
2.2341 |
2.2341 |
3.4332 |
2.6882 |
2.6882 |
3.4332 |
| 1.8047 |
2.6890 |
2.6890 |
3.8905 |
2.6989 |
3.8905 |
2.6989 |
4.3024 |
3.7686 |
4.3024 |
3.7686 |
| H9 |
1.0990 |
2.2341 |
2.2341 |
2.6882 |
3.4332 |
3.4332 |
2.6882 |
1.8047 |
| 2.6890 |
2.6890 |
2.6989 |
3.8905 |
2.6989 |
3.8905 |
3.7686 |
4.3024 |
3.7686 |
4.3024 |
| H10 |
2.2765 |
1.0959 |
3.3506 |
2.2483 |
2.2483 |
3.4597 |
3.4597 |
2.6890 |
2.6890 |
| 4.3514 |
2.5123 |
4.0736 |
4.0736 |
2.5123 |
4.2429 |
2.7314 |
2.7314 |
4.2429 |
| H11 |
2.2765 |
3.3506 |
1.0959 |
3.4597 |
3.4597 |
2.2483 |
2.2483 |
2.6890 |
2.6890 |
4.3514 |
| 4.0736 |
2.5123 |
2.5123 |
4.0736 |
2.7314 |
4.2429 |
4.2429 |
2.7314 |
| H12 |
2.8632 |
2.2081 |
3.2125 |
1.0996 |
3.4932 |
3.9947 |
2.2281 |
3.8905 |
2.6989 |
2.5123 |
4.0736 |
| 4.9512 |
2.3631 |
4.3509 |
2.9855 |
3.6842 |
1.7856 |
4.3930 |
| H13 |
2.8632 |
3.2125 |
2.2081 |
3.9947 |
2.2281 |
1.0996 |
3.4932 |
2.6989 |
3.8905 |
4.0736 |
2.5123 |
4.9512 |
| 4.3509 |
2.3631 |
3.6842 |
2.9855 |
4.3930 |
1.7856 |
| H14 |
2.8632 |
3.2125 |
2.2081 |
2.2281 |
3.9947 |
3.4932 |
1.0996 |
3.8905 |
2.6989 |
4.0736 |
2.5123 |
2.3631 |
4.3509 |
| 4.9512 |
1.7856 |
4.3930 |
2.9855 |
3.6842 |
| H15 |
2.8632 |
2.2081 |
3.2125 |
3.4932 |
1.0996 |
2.2281 |
3.9947 |
2.6989 |
3.8905 |
2.5123 |
4.0736 |
4.3509 |
2.3631 |
4.9512 |
| 4.3930 |
1.7856 |
3.6842 |
2.9855 |
| H16 |
3.3873 |
3.2405 |
2.2180 |
2.2487 |
3.3298 |
2.6904 |
1.0986 |
4.3024 |
3.7686 |
4.2429 |
2.7314 |
2.9855 |
3.6842 |
1.7856 |
4.3930 |
| 3.4009 |
2.4225 |
2.3870 |
| H17 |
3.3873 |
2.2180 |
3.2405 |
2.6904 |
1.0986 |
2.2487 |
3.3298 |
3.7686 |
4.3024 |
2.7314 |
4.2429 |
3.6842 |
2.9855 |
4.3930 |
1.7856 |
3.4009 |
| 2.3870 |
2.4225 |
| H18 |
3.3873 |
2.2180 |
3.2405 |
1.0986 |
2.6904 |
3.3298 |
2.2487 |
4.3024 |
3.7686 |
2.7314 |
4.2429 |
1.7856 |
4.3930 |
2.9855 |
3.6842 |
2.4225 |
2.3870 |
| 3.4009 |
| H19 |
3.3873 |
3.2405 |
2.2180 |
3.3298 |
2.2487 |
1.0986 |
2.6904 |
3.7686 |
4.3024 |
4.2429 |
2.7314 |
4.3930 |
1.7856 |
3.6842 |
2.9855 |
2.3870 |
2.4225 |
3.4009 |
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Maximum atom distance is 4.9512Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.634 |
|
C1 |
C2 |
C5 |
101.634 |
|
C1 |
C3 |
C6 |
101.634 |
|
C1 |
C3 |
C7 |
101.634 |
|
C2 |
C1 |
C3 |
94.712 |
|
C2 |
C4 |
C7 |
103.190 |
|
C2 |
C5 |
C6 |
103.190 |
|
C3 |
C6 |
C5 |
103.190 |
|
C3 |
C7 |
C4 |
103.190 |
|
C4 |
C2 |
C5 |
107.508 |
|
C6 |
C3 |
C7 |
107.508 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.448 |
|
C1 |
C3 |
H11 |
116.448 |
|
C2 |
C1 |
H8 |
112.748 |
|
C2 |
C1 |
H9 |
112.748 |
|
C2 |
C4 |
H12 |
110.615 |
|
C2 |
C4 |
H18 |
111.447 |
|
C2 |
C5 |
H15 |
110.615 |
|
C2 |
C5 |
H17 |
111.447 |
|
C3 |
C1 |
H8 |
112.748 |
|
C3 |
C1 |
H9 |
112.748 |
|
C3 |
C6 |
H13 |
110.615 |
|
C3 |
C6 |
H19 |
111.447 |
|
C3 |
C7 |
H14 |
110.615 |
|
C3 |
C7 |
H16 |
111.447 |
|
C4 |
C2 |
H10 |
114.067 |
|
C4 |
C7 |
H14 |
110.607 |
|
C4 |
C7 |
H16 |
112.291 |
|
C5 |
C2 |
H10 |
114.067 |
|
C5 |
C6 |
H13 |
110.607 |
|
C5 |
C6 |
H19 |
112.291 |
|
C6 |
C3 |
H11 |
114.067 |
|
C6 |
C5 |
H15 |
110.607 |
|
C6 |
C5 |
H17 |
112.291 |
|
C7 |
C3 |
H11 |
114.067 |
|
C7 |
C4 |
H12 |
110.607 |
|
C7 |
C4 |
H18 |
112.291 |
|
H8 |
C1 |
H9 |
110.390 |
|
H12 |
C4 |
H18 |
108.639 |
|
H13 |
C6 |
H19 |
108.639 |
|
H14 |
C7 |
H16 |
108.639 |
|
H15 |
C5 |
H17 |
108.639 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.