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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
B3LYP/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 |
1.3888 |
|
0.0000 |
0.0000 |
1.3888 |
| C2 |
0.0000 |
1.1334 |
0.3400 |
|
0.0000 |
1.1334 |
0.3400 |
| C3 |
0.0000 |
-1.1334 |
0.3400 |
|
0.0000 |
-1.1334 |
0.3400 |
| C4 |
1.2557 |
0.7825 |
-0.4936 |
|
1.2557 |
0.7825 |
-0.4936 |
| C5 |
-1.2557 |
0.7825 |
-0.4936 |
|
-1.2557 |
0.7825 |
-0.4936 |
| C6 |
-1.2557 |
-0.7825 |
-0.4936 |
|
-1.2557 |
-0.7825 |
-0.4936 |
| C7 |
1.2557 |
-0.7825 |
-0.4936 |
|
1.2557 |
-0.7825 |
-0.4936 |
| H8 |
-0.8905 |
0.0000 |
2.0274 |
|
-0.8905 |
0.0000 |
2.0274 |
| H9 |
0.8905 |
0.0000 |
2.0274 |
|
0.8905 |
0.0000 |
2.0274 |
| H10 |
0.0000 |
2.1549 |
0.7306 |
|
0.0000 |
2.1549 |
0.7306 |
| H11 |
0.0000 |
-2.1549 |
0.7306 |
|
0.0000 |
-2.1549 |
0.7306 |
| H12 |
2.1605 |
1.1763 |
-0.0184 |
|
2.1605 |
1.1763 |
-0.0184 |
| H13 |
-2.1605 |
-1.1763 |
-0.0184 |
|
-2.1605 |
-1.1763 |
-0.0184 |
| H14 |
2.1605 |
-1.1763 |
-0.0184 |
|
2.1605 |
-1.1763 |
-0.0184 |
| H15 |
-2.1605 |
1.1763 |
-0.0184 |
|
-2.1605 |
1.1763 |
-0.0184 |
| H16 |
1.2096 |
-1.2061 |
-1.5022 |
|
1.2096 |
-1.2061 |
-1.5022 |
| H17 |
-1.2096 |
1.2061 |
-1.5022 |
|
-1.2096 |
1.2061 |
-1.5022 |
| H18 |
1.2096 |
1.2061 |
-1.5022 |
|
1.2096 |
1.2061 |
-1.5022 |
| H19 |
-1.2096 |
-1.2061 |
-1.5022 |
|
-1.2096 |
-1.2061 |
-1.5022 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5442 |
1.5442 |
2.3943 |
2.3943 |
2.3943 |
2.3943 |
1.0958 |
1.0958 |
2.2532 |
2.2532 |
2.8341 |
2.8341 |
2.8341 |
2.8341 |
3.3580 |
3.3580 |
3.3580 |
3.3580 |
| C2 |
1.5442 |
| 2.2668 |
1.5475 |
1.5475 |
2.4377 |
2.4377 |
2.2192 |
2.2192 |
1.0936 |
3.3114 |
2.1905 |
3.1830 |
3.1830 |
2.1905 |
3.2141 |
2.2051 |
2.2051 |
3.2141 |
| C3 |
1.5442 |
2.2668 |
| 2.4377 |
2.4377 |
1.5475 |
1.5475 |
2.2192 |
2.2192 |
3.3114 |
1.0936 |
3.1830 |
2.1905 |
2.1905 |
3.1830 |
2.2051 |
3.2141 |
3.2141 |
2.2051 |
| C4 |
2.3943 |
1.5475 |
2.4377 |
| 2.5113 |
2.9590 |
1.5650 |
3.4020 |
2.6648 |
2.2268 |
3.4211 |
1.0953 |
3.9665 |
2.2094 |
3.4715 |
2.2302 |
2.6971 |
1.0949 |
3.3241 |
| C5 |
2.3943 |
1.5475 |
2.4377 |
2.5113 |
|
1.5650 |
2.9590 |
2.6648 |
3.4020 |
2.2268 |
3.4211 |
3.4715 |
2.2094 |
3.9665 |
1.0953 |
3.3241 |
1.0949 |
2.6971 |
2.2302 |
| C6 |
2.3943 |
2.4377 |
1.5475 |
2.9590 |
1.5650 |
| 2.5113 |
2.6648 |
3.4020 |
3.4211 |
2.2268 |
3.9665 |
1.0953 |
3.4715 |
2.2094 |
2.6971 |
2.2302 |
3.3241 |
1.0949 |
| C7 |
2.3943 |
2.4377 |
1.5475 |
1.5650 |
2.9590 |
2.5113 |
| 3.4020 |
2.6648 |
3.4211 |
2.2268 |
2.2094 |
3.4715 |
1.0953 |
3.9665 |
1.0949 |
3.3241 |
2.2302 |
2.6971 |
| H8 |
1.0958 |
2.2192 |
2.2192 |
3.4020 |
2.6648 |
2.6648 |
3.4020 |
| 1.7809 |
2.6680 |
2.6680 |
3.8572 |
2.6800 |
3.8572 |
2.6800 |
4.2806 |
3.7436 |
4.2806 |
3.7436 |
| H9 |
1.0958 |
2.2192 |
2.2192 |
2.6648 |
3.4020 |
3.4020 |
2.6648 |
1.7809 |
| 2.6680 |
2.6680 |
2.6800 |
3.8572 |
2.6800 |
3.8572 |
3.7436 |
4.2806 |
3.7436 |
4.2806 |
| H10 |
2.2532 |
1.0936 |
3.3114 |
2.2268 |
2.2268 |
3.4211 |
3.4211 |
2.6680 |
2.6680 |
| 4.3098 |
2.4873 |
4.0405 |
4.0405 |
2.4873 |
4.2125 |
2.7109 |
2.7109 |
4.2125 |
| H11 |
2.2532 |
3.3114 |
1.0936 |
3.4211 |
3.4211 |
2.2268 |
2.2268 |
2.6680 |
2.6680 |
4.3098 |
| 4.0405 |
2.4873 |
2.4873 |
4.0405 |
2.7109 |
4.2125 |
4.2125 |
2.7109 |
| H12 |
2.8341 |
2.1905 |
3.1830 |
1.0953 |
3.4715 |
3.9665 |
2.2094 |
3.8572 |
2.6800 |
2.4873 |
4.0405 |
| 4.9200 |
2.3526 |
4.3211 |
2.9634 |
3.6825 |
1.7626 |
4.3858 |
| H13 |
2.8341 |
3.1830 |
2.1905 |
3.9665 |
2.2094 |
1.0953 |
3.4715 |
2.6800 |
3.8572 |
4.0405 |
2.4873 |
4.9200 |
| 4.3211 |
2.3526 |
3.6825 |
2.9634 |
4.3858 |
1.7626 |
| H14 |
2.8341 |
3.1830 |
2.1905 |
2.2094 |
3.9665 |
3.4715 |
1.0953 |
3.8572 |
2.6800 |
4.0405 |
2.4873 |
2.3526 |
4.3211 |
| 4.9200 |
1.7626 |
4.3858 |
2.9634 |
3.6825 |
| H15 |
2.8341 |
2.1905 |
3.1830 |
3.4715 |
1.0953 |
2.2094 |
3.9665 |
2.6800 |
3.8572 |
2.4873 |
4.0405 |
4.3211 |
2.3526 |
4.9200 |
| 4.3858 |
1.7626 |
3.6825 |
2.9634 |
| H16 |
3.3580 |
3.2141 |
2.2051 |
2.2302 |
3.3241 |
2.6971 |
1.0949 |
4.2806 |
3.7436 |
4.2125 |
2.7109 |
2.9634 |
3.6825 |
1.7626 |
4.3858 |
| 3.4163 |
2.4121 |
2.4193 |
| H17 |
3.3580 |
2.2051 |
3.2141 |
2.6971 |
1.0949 |
2.2302 |
3.3241 |
3.7436 |
4.2806 |
2.7109 |
4.2125 |
3.6825 |
2.9634 |
4.3858 |
1.7626 |
3.4163 |
| 2.4193 |
2.4121 |
| H18 |
3.3580 |
2.2051 |
3.2141 |
1.0949 |
2.6971 |
3.3241 |
2.2302 |
4.2806 |
3.7436 |
2.7109 |
4.2125 |
1.7626 |
4.3858 |
2.9634 |
3.6825 |
2.4121 |
2.4193 |
| 3.4163 |
| H19 |
3.3580 |
3.2141 |
2.2051 |
3.3241 |
2.2302 |
1.0949 |
2.6971 |
3.7436 |
4.2806 |
4.2125 |
2.7109 |
4.3858 |
1.7626 |
3.6825 |
2.9634 |
2.4193 |
2.4121 |
3.4163 |
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Maximum atom distance is 4.9200Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.504 |
|
C1 |
C2 |
C5 |
101.504 |
|
C1 |
C3 |
C6 |
101.504 |
|
C1 |
C3 |
C7 |
101.504 |
|
C2 |
C1 |
C3 |
94.439 |
|
C2 |
C4 |
C7 |
103.106 |
|
C2 |
C5 |
C6 |
103.106 |
|
C3 |
C6 |
C5 |
103.106 |
|
C3 |
C7 |
C4 |
103.106 |
|
C4 |
C2 |
C5 |
108.470 |
|
C6 |
C3 |
C7 |
108.470 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.295 |
|
C1 |
C3 |
H11 |
116.295 |
|
C2 |
C1 |
H8 |
113.316 |
|
C2 |
C1 |
H9 |
113.316 |
|
C2 |
C4 |
H12 |
110.802 |
|
C2 |
C4 |
H18 |
111.988 |
|
C2 |
C5 |
H15 |
110.802 |
|
C2 |
C5 |
H17 |
111.988 |
|
C3 |
C1 |
H8 |
113.316 |
|
C3 |
C1 |
H9 |
113.316 |
|
C3 |
C6 |
H13 |
110.802 |
|
C3 |
C6 |
H19 |
111.988 |
|
C3 |
C7 |
H14 |
110.802 |
|
C3 |
C7 |
H16 |
111.988 |
|
C4 |
C2 |
H10 |
113.840 |
|
C4 |
C7 |
H14 |
111.072 |
|
C4 |
C7 |
H16 |
112.758 |
|
C5 |
C2 |
H10 |
113.840 |
|
C5 |
C6 |
H13 |
111.072 |
|
C5 |
C6 |
H19 |
112.758 |
|
C6 |
C3 |
H11 |
113.840 |
|
C6 |
C5 |
H15 |
111.072 |
|
C6 |
C5 |
H17 |
112.758 |
|
C7 |
C3 |
H11 |
113.840 |
|
C7 |
C4 |
H12 |
111.072 |
|
C7 |
C4 |
H18 |
112.758 |
|
H8 |
C1 |
H9 |
108.711 |
|
H12 |
C4 |
H18 |
107.174 |
|
H13 |
C6 |
H19 |
107.174 |
|
H14 |
C7 |
H16 |
107.174 |
|
H15 |
C5 |
H17 |
107.174 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.