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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
MP2=FULL/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3870 |
|
0.0000 |
0.0000 |
1.3870 |
| C2 |
0.0000 |
1.1316 |
0.3404 |
|
0.0000 |
1.1316 |
0.3404 |
| C3 |
0.0000 |
-1.1316 |
0.3404 |
|
0.0000 |
-1.1316 |
0.3404 |
| C4 |
1.2494 |
0.7805 |
-0.4932 |
|
1.2494 |
0.7805 |
-0.4932 |
| C5 |
-1.2494 |
0.7805 |
-0.4932 |
|
-1.2494 |
0.7805 |
-0.4932 |
| C6 |
-1.2494 |
-0.7805 |
-0.4932 |
|
-1.2494 |
-0.7805 |
-0.4932 |
| C7 |
1.2494 |
-0.7805 |
-0.4932 |
|
1.2494 |
-0.7805 |
-0.4932 |
| H8 |
-0.8999 |
0.0000 |
2.0253 |
|
-0.8999 |
0.0000 |
2.0253 |
| H9 |
0.8999 |
0.0000 |
2.0253 |
|
0.8999 |
0.0000 |
2.0253 |
| H10 |
0.0000 |
2.1602 |
0.7331 |
|
0.0000 |
2.1602 |
0.7331 |
| H11 |
0.0000 |
-2.1602 |
0.7331 |
|
0.0000 |
-2.1602 |
0.7331 |
| H12 |
2.1607 |
1.1756 |
-0.0142 |
|
2.1607 |
1.1756 |
-0.0142 |
| H13 |
-2.1607 |
-1.1756 |
-0.0142 |
|
-2.1607 |
-1.1756 |
-0.0142 |
| H14 |
2.1607 |
-1.1756 |
-0.0142 |
|
2.1607 |
-1.1756 |
-0.0142 |
| H15 |
-2.1607 |
1.1756 |
-0.0142 |
|
-2.1607 |
1.1756 |
-0.0142 |
| H16 |
1.1974 |
-1.2083 |
-1.5078 |
|
1.1974 |
-1.2083 |
-1.5078 |
| H17 |
-1.1974 |
1.2083 |
-1.5078 |
|
-1.1974 |
1.2083 |
-1.5078 |
| H18 |
1.1974 |
1.2083 |
-1.5078 |
|
1.1974 |
1.2083 |
-1.5078 |
| H19 |
-1.1974 |
-1.2083 |
-1.5078 |
|
-1.1974 |
-1.2083 |
-1.5078 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5414 |
1.5414 |
2.3886 |
2.3886 |
2.3886 |
2.3886 |
1.1033 |
1.1033 |
2.2570 |
2.2570 |
2.8309 |
2.8309 |
2.8309 |
2.8309 |
3.3576 |
3.3576 |
3.3576 |
3.3576 |
| C2 |
1.5414 |
| 2.2633 |
1.5425 |
1.5425 |
2.4315 |
2.4315 |
2.2202 |
2.2202 |
1.1010 |
3.3152 |
2.1900 |
3.1808 |
3.1808 |
2.1900 |
3.2133 |
2.2035 |
2.2035 |
3.2133 |
| C3 |
1.5414 |
2.2633 |
| 2.4315 |
2.4315 |
1.5425 |
1.5425 |
2.2202 |
2.2202 |
3.3152 |
1.1010 |
3.1808 |
2.1900 |
2.1900 |
3.1808 |
2.2035 |
3.2133 |
3.2133 |
2.2035 |
| C4 |
2.3886 |
1.5425 |
2.4315 |
| 2.4988 |
2.9463 |
1.5609 |
3.4017 |
2.6596 |
2.2290 |
3.4223 |
1.1027 |
3.9603 |
2.2104 |
3.4661 |
2.2333 |
2.6832 |
1.1024 |
3.3123 |
| C5 |
2.3886 |
1.5425 |
2.4315 |
2.4988 |
|
1.5609 |
2.9463 |
2.6596 |
3.4017 |
2.2290 |
3.4223 |
3.4661 |
2.2104 |
3.9603 |
1.1027 |
3.3123 |
1.1024 |
2.6832 |
2.2333 |
| C6 |
2.3886 |
2.4315 |
1.5425 |
2.9463 |
1.5609 |
| 2.4988 |
2.6596 |
3.4017 |
3.4223 |
2.2290 |
3.9603 |
1.1027 |
3.4661 |
2.2104 |
2.6832 |
2.2333 |
3.3123 |
1.1024 |
| C7 |
2.3886 |
2.4315 |
1.5425 |
1.5609 |
2.9463 |
2.4988 |
| 3.4017 |
2.6596 |
3.4223 |
2.2290 |
2.2104 |
3.4661 |
1.1027 |
3.9603 |
1.1024 |
3.3123 |
2.2333 |
2.6832 |
| H8 |
1.1033 |
2.2202 |
2.2202 |
3.4017 |
2.6596 |
2.6596 |
3.4017 |
| 1.7999 |
2.6732 |
2.6732 |
3.8612 |
2.6704 |
3.8612 |
2.6704 |
4.2827 |
3.7458 |
4.2827 |
3.7458 |
| H9 |
1.1033 |
2.2202 |
2.2202 |
2.6596 |
3.4017 |
3.4017 |
2.6596 |
1.7999 |
| 2.6732 |
2.6732 |
2.6704 |
3.8612 |
2.6704 |
3.8612 |
3.7458 |
4.2827 |
3.7458 |
4.2827 |
| H10 |
2.2570 |
1.1010 |
3.3152 |
2.2290 |
2.2290 |
3.4223 |
3.4223 |
2.6732 |
2.6732 |
| 4.3204 |
2.4892 |
4.0441 |
4.0441 |
2.4892 |
4.2193 |
2.7132 |
2.7132 |
4.2193 |
| H11 |
2.2570 |
3.3152 |
1.1010 |
3.4223 |
3.4223 |
2.2290 |
2.2290 |
2.6732 |
2.6732 |
4.3204 |
| 4.0441 |
2.4892 |
2.4892 |
4.0441 |
2.7132 |
4.2193 |
4.2193 |
2.7132 |
| H12 |
2.8309 |
2.1900 |
3.1808 |
1.1027 |
3.4661 |
3.9603 |
2.2104 |
3.8612 |
2.6704 |
2.4892 |
4.0441 |
| 4.9196 |
2.3513 |
4.3213 |
2.9735 |
3.6754 |
1.7776 |
4.3807 |
| H13 |
2.8309 |
3.1808 |
2.1900 |
3.9603 |
2.2104 |
1.1027 |
3.4661 |
2.6704 |
3.8612 |
4.0441 |
2.4892 |
4.9196 |
| 4.3213 |
2.3513 |
3.6754 |
2.9735 |
4.3807 |
1.7776 |
| H14 |
2.8309 |
3.1808 |
2.1900 |
2.2104 |
3.9603 |
3.4661 |
1.1027 |
3.8612 |
2.6704 |
4.0441 |
2.4892 |
2.3513 |
4.3213 |
| 4.9196 |
1.7776 |
4.3807 |
2.9735 |
3.6754 |
| H15 |
2.8309 |
2.1900 |
3.1808 |
3.4661 |
1.1027 |
2.2104 |
3.9603 |
2.6704 |
3.8612 |
2.4892 |
4.0441 |
4.3213 |
2.3513 |
4.9196 |
| 4.3807 |
1.7776 |
3.6754 |
2.9735 |
| H16 |
3.3576 |
3.2133 |
2.2035 |
2.2333 |
3.3123 |
2.6832 |
1.1024 |
4.2827 |
3.7458 |
4.2193 |
2.7132 |
2.9735 |
3.6754 |
1.7776 |
4.3807 |
| 3.4022 |
2.4166 |
2.3948 |
| H17 |
3.3576 |
2.2035 |
3.2133 |
2.6832 |
1.1024 |
2.2333 |
3.3123 |
3.7458 |
4.2827 |
2.7132 |
4.2193 |
3.6754 |
2.9735 |
4.3807 |
1.7776 |
3.4022 |
| 2.3948 |
2.4166 |
| H18 |
3.3576 |
2.2035 |
3.2133 |
1.1024 |
2.6832 |
3.3123 |
2.2333 |
4.2827 |
3.7458 |
2.7132 |
4.2193 |
1.7776 |
4.3807 |
2.9735 |
3.6754 |
2.4166 |
2.3948 |
| 3.4022 |
| H19 |
3.3576 |
3.2133 |
2.2035 |
3.3123 |
2.2333 |
1.1024 |
2.6832 |
3.7458 |
4.2827 |
4.2193 |
2.7132 |
4.3807 |
1.7776 |
3.6754 |
2.9735 |
2.3948 |
2.4166 |
3.4022 |
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Maximum atom distance is 4.9196Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.525 |
|
C1 |
C2 |
C5 |
101.525 |
|
C1 |
C3 |
C6 |
101.525 |
|
C1 |
C3 |
C7 |
101.525 |
|
C2 |
C1 |
C3 |
94.472 |
|
C2 |
C4 |
C7 |
103.160 |
|
C2 |
C5 |
C6 |
103.160 |
|
C3 |
C6 |
C5 |
103.160 |
|
C3 |
C7 |
C4 |
103.160 |
|
C4 |
C2 |
C5 |
108.193 |
|
C6 |
C3 |
C7 |
108.193 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.340 |
|
C1 |
C3 |
H11 |
116.340 |
|
C2 |
C1 |
H8 |
113.128 |
|
C2 |
C1 |
H9 |
113.128 |
|
C2 |
C4 |
H12 |
110.676 |
|
C2 |
C4 |
H18 |
111.767 |
|
C2 |
C5 |
H15 |
110.676 |
|
C2 |
C5 |
H17 |
111.767 |
|
C3 |
C1 |
H8 |
113.128 |
|
C3 |
C1 |
H9 |
113.128 |
|
C3 |
C6 |
H13 |
110.676 |
|
C3 |
C6 |
H19 |
111.767 |
|
C3 |
C7 |
H14 |
110.676 |
|
C3 |
C7 |
H16 |
111.767 |
|
C4 |
C2 |
H10 |
113.919 |
|
C4 |
C7 |
H14 |
110.999 |
|
C4 |
C7 |
H16 |
112.835 |
|
C5 |
C2 |
H10 |
113.919 |
|
C5 |
C6 |
H13 |
110.999 |
|
C5 |
C6 |
H19 |
112.835 |
|
C6 |
C3 |
H11 |
113.919 |
|
C6 |
C5 |
H15 |
110.999 |
|
C6 |
C5 |
H17 |
112.835 |
|
C7 |
C3 |
H11 |
113.919 |
|
C7 |
C4 |
H12 |
110.999 |
|
C7 |
C4 |
H18 |
112.835 |
|
H8 |
C1 |
H9 |
109.311 |
|
H12 |
C4 |
H18 |
107.439 |
|
H13 |
C6 |
H19 |
107.439 |
|
H14 |
C7 |
H16 |
107.439 |
|
H15 |
C5 |
H17 |
107.439 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.