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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
B3PW91/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3934 |
|
0.0000 |
0.0000 |
1.3934 |
| C2 |
0.0000 |
1.1349 |
0.3419 |
|
0.0000 |
1.1349 |
0.3419 |
| C3 |
0.0000 |
-1.1349 |
0.3419 |
|
0.0000 |
-1.1349 |
0.3419 |
| C4 |
1.2553 |
0.7825 |
-0.4950 |
|
1.2553 |
0.7825 |
-0.4950 |
| C5 |
-1.2553 |
0.7825 |
-0.4950 |
|
-1.2553 |
0.7825 |
-0.4950 |
| C6 |
-1.2553 |
-0.7825 |
-0.4950 |
|
-1.2553 |
-0.7825 |
-0.4950 |
| C7 |
1.2553 |
-0.7825 |
-0.4950 |
|
1.2553 |
-0.7825 |
-0.4950 |
| H8 |
-0.8929 |
0.0000 |
2.0293 |
|
-0.8929 |
0.0000 |
2.0293 |
| H9 |
0.8929 |
0.0000 |
2.0293 |
|
0.8929 |
0.0000 |
2.0293 |
| H10 |
0.0000 |
2.1566 |
0.7322 |
|
0.0000 |
2.1566 |
0.7322 |
| H11 |
0.0000 |
-2.1566 |
0.7322 |
|
0.0000 |
-2.1566 |
0.7322 |
| H12 |
2.1625 |
1.1775 |
-0.0217 |
|
2.1625 |
1.1775 |
-0.0217 |
| H13 |
-2.1625 |
-1.1775 |
-0.0217 |
|
-2.1625 |
-1.1775 |
-0.0217 |
| H14 |
2.1625 |
-1.1775 |
-0.0217 |
|
2.1625 |
-1.1775 |
-0.0217 |
| H15 |
-2.1625 |
1.1775 |
-0.0217 |
|
-2.1625 |
1.1775 |
-0.0217 |
| H16 |
1.2024 |
-1.2045 |
-1.5051 |
|
1.2024 |
-1.2045 |
-1.5051 |
| H17 |
-1.2024 |
1.2045 |
-1.5051 |
|
-1.2024 |
1.2045 |
-1.5051 |
| H18 |
1.2024 |
1.2045 |
-1.5051 |
|
1.2024 |
1.2045 |
-1.5051 |
| H19 |
-1.2024 |
-1.2045 |
-1.5051 |
|
-1.2024 |
-1.2045 |
-1.5051 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5471 |
1.5471 |
2.3988 |
2.3988 |
2.3988 |
2.3988 |
1.0963 |
1.0963 |
2.2557 |
2.2557 |
2.8400 |
2.8400 |
2.8400 |
2.8400 |
3.3612 |
3.3612 |
3.3612 |
3.3612 |
| C2 |
1.5471 |
| 2.2698 |
1.5493 |
1.5493 |
2.4398 |
2.4398 |
2.2209 |
2.2209 |
1.0937 |
3.3145 |
2.1933 |
3.1868 |
3.1868 |
2.1933 |
3.2140 |
2.2050 |
2.2050 |
3.2140 |
| C3 |
1.5471 |
2.2698 |
| 2.4398 |
2.4398 |
1.5493 |
1.5493 |
2.2209 |
2.2209 |
3.3145 |
1.0937 |
3.1868 |
2.1933 |
2.1933 |
3.1868 |
2.2050 |
3.2140 |
3.2140 |
2.2050 |
| C4 |
2.3988 |
1.5493 |
2.4398 |
| 2.5107 |
2.9585 |
1.5650 |
3.4058 |
2.6675 |
2.2293 |
3.4234 |
1.0968 |
3.9683 |
2.2110 |
3.4730 |
2.2296 |
2.6905 |
1.0960 |
3.3180 |
| C5 |
2.3988 |
1.5493 |
2.4398 |
2.5107 |
|
1.5650 |
2.9585 |
2.6675 |
3.4058 |
2.2293 |
3.4234 |
3.4730 |
2.2110 |
3.9683 |
1.0968 |
3.3180 |
1.0960 |
2.6905 |
2.2296 |
| C6 |
2.3988 |
2.4398 |
1.5493 |
2.9585 |
1.5650 |
| 2.5107 |
2.6675 |
3.4058 |
3.4234 |
2.2293 |
3.9683 |
1.0968 |
3.4730 |
2.2110 |
2.6905 |
2.2296 |
3.3180 |
1.0960 |
| C7 |
2.3988 |
2.4398 |
1.5493 |
1.5650 |
2.9585 |
2.5107 |
| 3.4058 |
2.6675 |
3.4234 |
2.2293 |
2.2110 |
3.4730 |
1.0968 |
3.9683 |
1.0960 |
3.3180 |
2.2296 |
2.6905 |
| H8 |
1.0963 |
2.2209 |
2.2209 |
3.4058 |
2.6675 |
2.6675 |
3.4058 |
| 1.7859 |
2.6704 |
2.6704 |
3.8638 |
2.6842 |
3.8638 |
2.6842 |
4.2817 |
3.7468 |
4.2817 |
3.7468 |
| H9 |
1.0963 |
2.2209 |
2.2209 |
2.6675 |
3.4058 |
3.4058 |
2.6675 |
1.7859 |
| 2.6704 |
2.6704 |
2.6842 |
3.8638 |
2.6842 |
3.8638 |
3.7468 |
4.2817 |
3.7468 |
4.2817 |
| H10 |
2.2557 |
1.0937 |
3.3145 |
2.2293 |
2.2293 |
3.4234 |
3.4234 |
2.6704 |
2.6704 |
| 4.3132 |
2.4906 |
4.0449 |
4.0449 |
2.4906 |
4.2128 |
2.7124 |
2.7124 |
4.2128 |
| H11 |
2.2557 |
3.3145 |
1.0937 |
3.4234 |
3.4234 |
2.2293 |
2.2293 |
2.6704 |
2.6704 |
4.3132 |
| 4.0449 |
2.4906 |
2.4906 |
4.0449 |
2.7124 |
4.2128 |
4.2128 |
2.7124 |
| H12 |
2.8400 |
2.1933 |
3.1868 |
1.0968 |
3.4730 |
3.9683 |
2.2110 |
3.8638 |
2.6842 |
2.4906 |
4.0449 |
| 4.9246 |
2.3551 |
4.3250 |
2.9659 |
3.6774 |
1.7672 |
4.3814 |
| H13 |
2.8400 |
3.1868 |
2.1933 |
3.9683 |
2.2110 |
1.0968 |
3.4730 |
2.6842 |
3.8638 |
4.0449 |
2.4906 |
4.9246 |
| 4.3250 |
2.3551 |
3.6774 |
2.9659 |
4.3814 |
1.7672 |
| H14 |
2.8400 |
3.1868 |
2.1933 |
2.2110 |
3.9683 |
3.4730 |
1.0968 |
3.8638 |
2.6842 |
4.0449 |
2.4906 |
2.3551 |
4.3250 |
| 4.9246 |
1.7672 |
4.3814 |
2.9659 |
3.6774 |
| H15 |
2.8400 |
2.1933 |
3.1868 |
3.4730 |
1.0968 |
2.2110 |
3.9683 |
2.6842 |
3.8638 |
2.4906 |
4.0449 |
4.3250 |
2.3551 |
4.9246 |
| 4.3814 |
1.7672 |
3.6774 |
2.9659 |
| H16 |
3.3612 |
3.2140 |
2.2050 |
2.2296 |
3.3180 |
2.6905 |
1.0960 |
4.2817 |
3.7468 |
4.2128 |
2.7124 |
2.9659 |
3.6774 |
1.7672 |
4.3814 |
| 3.4038 |
2.4090 |
2.4047 |
| H17 |
3.3612 |
2.2050 |
3.2140 |
2.6905 |
1.0960 |
2.2296 |
3.3180 |
3.7468 |
4.2817 |
2.7124 |
4.2128 |
3.6774 |
2.9659 |
4.3814 |
1.7672 |
3.4038 |
| 2.4047 |
2.4090 |
| H18 |
3.3612 |
2.2050 |
3.2140 |
1.0960 |
2.6905 |
3.3180 |
2.2296 |
4.2817 |
3.7468 |
2.7124 |
4.2128 |
1.7672 |
4.3814 |
2.9659 |
3.6774 |
2.4090 |
2.4047 |
| 3.4038 |
| H19 |
3.3612 |
3.2140 |
2.2050 |
3.3180 |
2.2296 |
1.0960 |
2.6905 |
3.7468 |
4.2817 |
4.2128 |
2.7124 |
4.3814 |
1.7672 |
3.6774 |
2.9659 |
2.4047 |
2.4090 |
3.4038 |
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Maximum atom distance is 4.9246Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.552 |
|
C1 |
C2 |
C5 |
101.552 |
|
C1 |
C3 |
C6 |
101.552 |
|
C1 |
C3 |
C7 |
101.552 |
|
C2 |
C1 |
C3 |
94.371 |
|
C2 |
C4 |
C7 |
103.147 |
|
C2 |
C5 |
C6 |
103.147 |
|
C3 |
C6 |
C5 |
103.147 |
|
C3 |
C7 |
C4 |
103.147 |
|
C4 |
C2 |
C5 |
108.239 |
|
C6 |
C3 |
C7 |
108.239 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.282 |
|
C1 |
C3 |
H11 |
116.282 |
|
C2 |
C1 |
H8 |
113.220 |
|
C2 |
C1 |
H9 |
113.220 |
|
C2 |
C4 |
H12 |
110.803 |
|
C2 |
C4 |
H18 |
111.782 |
|
C2 |
C5 |
H15 |
110.803 |
|
C2 |
C5 |
H17 |
111.782 |
|
C3 |
C1 |
H8 |
113.220 |
|
C3 |
C1 |
H9 |
113.220 |
|
C3 |
C6 |
H13 |
110.803 |
|
C3 |
C6 |
H19 |
111.782 |
|
C3 |
C7 |
H14 |
110.803 |
|
C3 |
C7 |
H16 |
111.782 |
|
C4 |
C2 |
H10 |
113.904 |
|
C4 |
C7 |
H14 |
111.111 |
|
C4 |
C7 |
H16 |
112.647 |
|
C5 |
C2 |
H10 |
113.904 |
|
C5 |
C6 |
H13 |
111.111 |
|
C5 |
C6 |
H19 |
112.647 |
|
C6 |
C3 |
H11 |
113.904 |
|
C6 |
C5 |
H15 |
111.111 |
|
C6 |
C5 |
H17 |
112.647 |
|
C7 |
C3 |
H11 |
113.904 |
|
C7 |
C4 |
H12 |
111.111 |
|
C7 |
C4 |
H18 |
112.647 |
|
H8 |
C1 |
H9 |
109.084 |
|
H12 |
C4 |
H18 |
107.395 |
|
H13 |
C6 |
H19 |
107.395 |
|
H14 |
C7 |
H16 |
107.395 |
|
H15 |
C5 |
H17 |
107.395 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.