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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
CCD/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 |
1.3848 |
|
0.0000 |
0.0000 |
1.3848 |
| C2 |
0.0000 |
1.1303 |
0.3383 |
|
0.0000 |
1.1303 |
0.3383 |
| C3 |
0.0000 |
-1.1303 |
0.3383 |
|
0.0000 |
-1.1303 |
0.3383 |
| C4 |
1.2528 |
0.7802 |
-0.4920 |
|
1.2528 |
0.7802 |
-0.4920 |
| C5 |
-1.2528 |
0.7802 |
-0.4920 |
|
-1.2528 |
0.7802 |
-0.4920 |
| C6 |
-1.2528 |
-0.7802 |
-0.4920 |
|
-1.2528 |
-0.7802 |
-0.4920 |
| C7 |
1.2528 |
-0.7802 |
-0.4920 |
|
1.2528 |
-0.7802 |
-0.4920 |
| H8 |
-0.8931 |
0.0000 |
2.0236 |
|
-0.8931 |
0.0000 |
2.0236 |
| H9 |
0.8931 |
0.0000 |
2.0236 |
|
0.8931 |
0.0000 |
2.0236 |
| H10 |
0.0000 |
2.1544 |
0.7294 |
|
0.0000 |
2.1544 |
0.7294 |
| H11 |
0.0000 |
-2.1544 |
0.7294 |
|
0.0000 |
-2.1544 |
0.7294 |
| H12 |
2.1593 |
1.1743 |
-0.0146 |
|
2.1593 |
1.1743 |
-0.0146 |
| H13 |
-2.1593 |
-1.1743 |
-0.0146 |
|
-2.1593 |
-1.1743 |
-0.0146 |
| H14 |
2.1593 |
-1.1743 |
-0.0146 |
|
2.1593 |
-1.1743 |
-0.0146 |
| H15 |
-2.1593 |
1.1743 |
-0.0146 |
|
-2.1593 |
1.1743 |
-0.0146 |
| H16 |
1.2081 |
-1.2063 |
-1.5021 |
|
1.2081 |
-1.2063 |
-1.5021 |
| H17 |
-1.2081 |
1.2063 |
-1.5021 |
|
-1.2081 |
1.2063 |
-1.5021 |
| H18 |
1.2081 |
1.2063 |
-1.5021 |
|
1.2081 |
1.2063 |
-1.5021 |
| H19 |
-1.2081 |
-1.2063 |
-1.5021 |
|
-1.2081 |
-1.2063 |
-1.5021 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5403 |
1.5403 |
2.3875 |
2.3875 |
2.3875 |
2.3875 |
1.0981 |
1.0981 |
2.2519 |
2.2519 |
2.8284 |
2.8284 |
2.8284 |
2.8284 |
3.3539 |
3.3539 |
3.3539 |
3.3539 |
| C2 |
1.5403 |
| 2.2605 |
1.5432 |
1.5432 |
2.4308 |
2.4308 |
2.2170 |
2.2170 |
1.0963 |
3.3079 |
2.1884 |
3.1777 |
3.1777 |
2.1884 |
3.2103 |
2.2029 |
2.2029 |
3.2103 |
| C3 |
1.5403 |
2.2605 |
| 2.4308 |
2.4308 |
1.5432 |
1.5432 |
2.2170 |
2.2170 |
3.3079 |
1.0963 |
3.1777 |
2.1884 |
2.1884 |
3.1777 |
2.2029 |
3.2103 |
3.2103 |
2.2029 |
| C4 |
2.3875 |
1.5432 |
2.4308 |
| 2.5055 |
2.9517 |
1.5605 |
3.3973 |
2.6582 |
2.2248 |
3.4166 |
1.0977 |
3.9611 |
2.2068 |
3.4677 |
2.2290 |
2.6940 |
1.0972 |
3.3200 |
| C5 |
2.3875 |
1.5432 |
2.4308 |
2.5055 |
|
1.5605 |
2.9517 |
2.6582 |
3.3973 |
2.2248 |
3.4166 |
3.4677 |
2.2068 |
3.9611 |
1.0977 |
3.3200 |
1.0972 |
2.6940 |
2.2290 |
| C6 |
2.3875 |
2.4308 |
1.5432 |
2.9517 |
1.5605 |
| 2.5055 |
2.6582 |
3.3973 |
3.4166 |
2.2248 |
3.9611 |
1.0977 |
3.4677 |
2.2068 |
2.6940 |
2.2290 |
3.3200 |
1.0972 |
| C7 |
2.3875 |
2.4308 |
1.5432 |
1.5605 |
2.9517 |
2.5055 |
| 3.3973 |
2.6582 |
3.4166 |
2.2248 |
2.2068 |
3.4677 |
1.0977 |
3.9611 |
1.0972 |
3.3200 |
2.2290 |
2.6940 |
| H8 |
1.0981 |
2.2170 |
2.2170 |
3.3973 |
2.6582 |
2.6582 |
3.3973 |
| 1.7862 |
2.6673 |
2.6673 |
3.8536 |
2.6714 |
3.8536 |
2.6714 |
4.2780 |
3.7397 |
4.2780 |
3.7397 |
| H9 |
1.0981 |
2.2170 |
2.2170 |
2.6582 |
3.3973 |
3.3973 |
2.6582 |
1.7862 |
| 2.6673 |
2.6673 |
2.6714 |
3.8536 |
2.6714 |
3.8536 |
3.7397 |
4.2780 |
3.7397 |
4.2780 |
| H10 |
2.2519 |
1.0963 |
3.3079 |
2.2248 |
2.2248 |
3.4166 |
3.4166 |
2.6673 |
2.6673 |
| 4.3089 |
2.4853 |
4.0369 |
4.0369 |
2.4853 |
4.2111 |
2.7089 |
2.7089 |
4.2111 |
| H11 |
2.2519 |
3.3079 |
1.0963 |
3.4166 |
3.4166 |
2.2248 |
2.2248 |
2.6673 |
2.6673 |
4.3089 |
| 4.0369 |
2.4853 |
2.4853 |
4.0369 |
2.7089 |
4.2111 |
4.2111 |
2.7089 |
| H12 |
2.8284 |
2.1884 |
3.1777 |
1.0977 |
3.4677 |
3.9611 |
2.2068 |
3.8536 |
2.6714 |
2.4853 |
4.0369 |
| 4.9159 |
2.3486 |
4.3186 |
2.9638 |
3.6815 |
1.7659 |
4.3840 |
| H13 |
2.8284 |
3.1777 |
2.1884 |
3.9611 |
2.2068 |
1.0977 |
3.4677 |
2.6714 |
3.8536 |
4.0369 |
2.4853 |
4.9159 |
| 4.3186 |
2.3486 |
3.6815 |
2.9638 |
4.3840 |
1.7659 |
| H14 |
2.8284 |
3.1777 |
2.1884 |
2.2068 |
3.9611 |
3.4677 |
1.0977 |
3.8536 |
2.6714 |
4.0369 |
2.4853 |
2.3486 |
4.3186 |
| 4.9159 |
1.7659 |
4.3840 |
2.9638 |
3.6815 |
| H15 |
2.8284 |
2.1884 |
3.1777 |
3.4677 |
1.0977 |
2.2068 |
3.9611 |
2.6714 |
3.8536 |
2.4853 |
4.0369 |
4.3186 |
2.3486 |
4.9159 |
| 4.3840 |
1.7659 |
3.6815 |
2.9638 |
| H16 |
3.3539 |
3.2103 |
2.2029 |
2.2290 |
3.3200 |
2.6940 |
1.0972 |
4.2780 |
3.7397 |
4.2111 |
2.7089 |
2.9638 |
3.6815 |
1.7659 |
4.3840 |
| 3.4145 |
2.4125 |
2.4163 |
| H17 |
3.3539 |
2.2029 |
3.2103 |
2.6940 |
1.0972 |
2.2290 |
3.3200 |
3.7397 |
4.2780 |
2.7089 |
4.2111 |
3.6815 |
2.9638 |
4.3840 |
1.7659 |
3.4145 |
| 2.4163 |
2.4125 |
| H18 |
3.3539 |
2.2029 |
3.2103 |
1.0972 |
2.6940 |
3.3200 |
2.2290 |
4.2780 |
3.7397 |
2.7089 |
4.2111 |
1.7659 |
4.3840 |
2.9638 |
3.6815 |
2.4125 |
2.4163 |
| 3.4145 |
| H19 |
3.3539 |
3.2103 |
2.2029 |
3.3200 |
2.2290 |
1.0972 |
2.6940 |
3.7397 |
4.2780 |
4.2111 |
2.7089 |
4.3840 |
1.7659 |
3.6815 |
2.9638 |
2.4163 |
2.4125 |
3.4145 |
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Maximum atom distance is 4.9159Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.484 |
|
C1 |
C2 |
C5 |
101.484 |
|
C1 |
C3 |
C6 |
101.484 |
|
C1 |
C3 |
C7 |
101.484 |
|
C2 |
C1 |
C3 |
94.411 |
|
C2 |
C4 |
C7 |
103.110 |
|
C2 |
C5 |
C6 |
103.110 |
|
C3 |
C6 |
C5 |
103.110 |
|
C3 |
C7 |
C4 |
103.110 |
|
C4 |
C2 |
C5 |
108.547 |
|
C6 |
C3 |
C7 |
108.547 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.308 |
|
C1 |
C3 |
H11 |
116.308 |
|
C2 |
C1 |
H8 |
113.282 |
|
C2 |
C1 |
H9 |
113.282 |
|
C2 |
C4 |
H12 |
110.795 |
|
C2 |
C4 |
H18 |
111.979 |
|
C2 |
C5 |
H15 |
110.795 |
|
C2 |
C5 |
H17 |
111.979 |
|
C3 |
C1 |
H8 |
113.282 |
|
C3 |
C1 |
H9 |
113.282 |
|
C3 |
C6 |
H13 |
110.795 |
|
C3 |
C6 |
H19 |
111.979 |
|
C3 |
C7 |
H14 |
110.795 |
|
C3 |
C7 |
H16 |
111.979 |
|
C4 |
C2 |
H10 |
113.818 |
|
C4 |
C7 |
H14 |
111.037 |
|
C4 |
C7 |
H16 |
112.848 |
|
C5 |
C2 |
H10 |
113.818 |
|
C5 |
C6 |
H13 |
111.037 |
|
C5 |
C6 |
H19 |
112.848 |
|
C6 |
C3 |
H11 |
113.818 |
|
C6 |
C5 |
H15 |
111.037 |
|
C6 |
C5 |
H17 |
112.848 |
|
C7 |
C3 |
H11 |
113.818 |
|
C7 |
C4 |
H12 |
111.037 |
|
C7 |
C4 |
H18 |
112.848 |
|
H8 |
C1 |
H9 |
108.846 |
|
H12 |
C4 |
H18 |
107.131 |
|
H13 |
C6 |
H19 |
107.131 |
|
H14 |
C7 |
H16 |
107.131 |
|
H15 |
C5 |
H17 |
107.131 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.