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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 C5H10 (Cyclopropane, 1,1-dimethyl-)
1A1 C2V
1910171554
InChI=1S/C5H10/c1-5(2)3-4-5/h3-4H2,1-2H3 INChIKey=PBIJFSCPEFQXBB-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 |
0.1499 |
|
0.1499 |
0.0000 |
0.0000 |
| C2 |
0.7557 |
0.0000 |
-1.1539 |
|
-1.1539 |
0.0000 |
0.7557 |
| C3 |
-0.7557 |
0.0000 |
-1.1539 |
|
-1.1539 |
0.0000 |
-0.7557 |
| C4 |
0.0000 |
1.2748 |
0.9709 |
|
0.9709 |
1.2748 |
0.0000 |
| C5 |
0.0000 |
-1.2748 |
0.9709 |
|
0.9709 |
-1.2748 |
0.0000 |
| H6 |
1.2663 |
0.9130 |
-1.4539 |
|
-1.4539 |
0.9130 |
1.2663 |
| H7 |
1.2663 |
-0.9130 |
-1.4539 |
|
-1.4539 |
-0.9130 |
1.2663 |
| H8 |
-1.2663 |
-0.9130 |
-1.4539 |
|
-1.4539 |
-0.9130 |
-1.2663 |
| H9 |
-1.2663 |
0.9130 |
-1.4539 |
|
-1.4539 |
0.9130 |
-1.2663 |
| H10 |
-0.8881 |
1.3257 |
1.6152 |
|
1.6152 |
1.3257 |
-0.8881 |
| H11 |
-0.8881 |
-1.3257 |
1.6152 |
|
1.6152 |
-1.3257 |
-0.8881 |
| H12 |
0.8881 |
-1.3257 |
1.6152 |
|
1.6152 |
-1.3257 |
0.8881 |
| H13 |
0.8881 |
1.3257 |
1.6152 |
|
1.6152 |
1.3257 |
0.8881 |
| H14 |
0.0000 |
2.1619 |
0.3257 |
|
0.3257 |
2.1619 |
0.0000 |
| H15 |
0.0000 |
-2.1619 |
0.3257 |
|
0.3257 |
-2.1619 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5069 |
1.5069 |
1.5163 |
1.5163 |
2.2381 |
2.2381 |
2.2381 |
2.2381 |
2.1665 |
2.1665 |
2.1665 |
2.1665 |
2.1690 |
2.1690 |
| C2 |
1.5069 |
|
1.5113 |
2.5905 |
2.5905 |
1.0883 |
1.0883 |
2.2387 |
2.2387 |
3.4824 |
3.4824 |
3.0729 |
3.0729 |
2.7265 |
2.7265 |
| C3 |
1.5069 |
1.5113 |
| 2.5905 |
2.5905 |
2.2387 |
2.2387 |
1.0883 |
1.0883 |
3.0729 |
3.0729 |
3.4824 |
3.4824 |
2.7265 |
2.7265 |
| C4 |
1.5163 |
2.5905 |
2.5905 |
| 2.5496 |
2.7594 |
3.5028 |
3.5028 |
2.7594 |
1.0984 |
2.8225 |
2.8225 |
1.0984 |
1.0969 |
3.4967 |
| C5 |
1.5163 |
2.5905 |
2.5905 |
2.5496 |
| 3.5028 |
2.7594 |
2.7594 |
3.5028 |
2.8225 |
1.0984 |
1.0984 |
2.8225 |
3.4967 |
1.0969 |
| H6 |
2.2381 |
1.0883 |
2.2387 |
2.7594 |
3.5028 |
| 1.8260 |
3.1222 |
2.5326 |
3.7725 |
4.3673 |
3.8177 |
3.1198 |
2.5160 |
3.7717 |
| H7 |
2.2381 |
1.0883 |
2.2387 |
3.5028 |
2.7594 |
1.8260 |
| 2.5326 |
3.1222 |
4.3673 |
3.7725 |
3.1198 |
3.8177 |
3.7717 |
2.5160 |
| H8 |
2.2381 |
2.2387 |
1.0883 |
3.5028 |
2.7594 |
3.1222 |
2.5326 |
| 1.8260 |
3.8177 |
3.1198 |
3.7725 |
4.3673 |
3.7717 |
2.5160 |
| H9 |
2.2381 |
2.2387 |
1.0883 |
2.7594 |
3.5028 |
2.5326 |
3.1222 |
1.8260 |
| 3.1198 |
3.8177 |
4.3673 |
3.7725 |
2.5160 |
3.7717 |
| H10 |
2.1665 |
3.4824 |
3.0729 |
1.0984 |
2.8225 |
3.7725 |
4.3673 |
3.8177 |
3.1198 |
| 2.6514 |
3.1914 |
1.7763 |
1.7750 |
3.8229 |
| H11 |
2.1665 |
3.4824 |
3.0729 |
2.8225 |
1.0984 |
4.3673 |
3.7725 |
3.1198 |
3.8177 |
2.6514 |
| 1.7763 |
3.1914 |
3.8229 |
1.7750 |
| H12 |
2.1665 |
3.0729 |
3.4824 |
2.8225 |
1.0984 |
3.8177 |
3.1198 |
3.7725 |
4.3673 |
3.1914 |
1.7763 |
| 2.6514 |
3.8229 |
1.7750 |
| H13 |
2.1665 |
3.0729 |
3.4824 |
1.0984 |
2.8225 |
3.1198 |
3.8177 |
4.3673 |
3.7725 |
1.7763 |
3.1914 |
2.6514 |
| 1.7750 |
3.8229 |
| H14 |
2.1690 |
2.7265 |
2.7265 |
1.0969 |
3.4967 |
2.5160 |
3.7717 |
3.7717 |
2.5160 |
1.7750 |
3.8229 |
3.8229 |
1.7750 |
| 4.3237 |
| H15 |
2.1690 |
2.7265 |
2.7265 |
3.4967 |
1.0969 |
3.7717 |
2.5160 |
2.5160 |
3.7717 |
3.8229 |
1.7750 |
1.7750 |
3.8229 |
4.3237 |
|
Maximum atom distance is 4.3673Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
59.903 |
|
C1 |
C3 |
C2 |
59.903 |
|
C2 |
C1 |
C3 |
60.194 |
|
C2 |
C1 |
C4 |
117.935 |
|
C2 |
C1 |
C5 |
117.935 |
|
C3 |
C1 |
C4 |
117.935 |
|
C3 |
C1 |
C5 |
117.935 |
|
C4 |
C1 |
C5 |
114.431 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.284 |
|
C1 |
C2 |
H7 |
118.284 |
|
C1 |
C3 |
H8 |
118.284 |
|
C1 |
C3 |
H9 |
118.284 |
|
C1 |
C4 |
H10 |
110.891 |
|
C1 |
C4 |
H13 |
110.891 |
|
C1 |
C4 |
H14 |
111.188 |
|
C1 |
C5 |
H11 |
110.891 |
|
C1 |
C5 |
H12 |
110.891 |
|
C1 |
C5 |
H15 |
111.188 |
|
C2 |
C3 |
H8 |
117.983 |
|
C2 |
C3 |
H9 |
117.983 |
|
C3 |
C2 |
H6 |
117.983 |
|
C3 |
C2 |
H7 |
117.983 |
|
H6 |
C2 |
H7 |
114.057 |
|
H8 |
C3 |
H9 |
114.057 |
|
H10 |
C4 |
H13 |
107.912 |
|
H10 |
C4 |
H14 |
107.910 |
|
H11 |
C5 |
H12 |
107.912 |
|
H11 |
C5 |
H15 |
107.910 |
|
H12 |
C5 |
H15 |
107.910 |
|
H13 |
C4 |
H14 |
107.910 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.