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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 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
HF/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1466 |
|
0.1466 |
0.0000 |
0.0000 |
| C2 |
0.7528 |
0.0000 |
-1.1508 |
|
-1.1508 |
0.0000 |
0.7528 |
| C3 |
-0.7528 |
0.0000 |
-1.1508 |
|
-1.1508 |
0.0000 |
-0.7528 |
| C4 |
0.0000 |
1.2726 |
0.9686 |
|
0.9686 |
1.2726 |
0.0000 |
| C5 |
0.0000 |
-1.2726 |
0.9686 |
|
0.9686 |
-1.2726 |
0.0000 |
| H6 |
1.2582 |
0.9021 |
-1.4497 |
|
-1.4497 |
0.9021 |
1.2582 |
| H7 |
1.2582 |
-0.9021 |
-1.4497 |
|
-1.4497 |
-0.9021 |
1.2582 |
| H8 |
-1.2582 |
-0.9021 |
-1.4497 |
|
-1.4497 |
-0.9021 |
-1.2582 |
| H9 |
-1.2582 |
0.9021 |
-1.4497 |
|
-1.4497 |
0.9021 |
-1.2582 |
| H10 |
-0.8777 |
1.3242 |
1.6075 |
|
1.6075 |
1.3242 |
-0.8777 |
| H11 |
-0.8777 |
-1.3242 |
1.6075 |
|
1.6075 |
-1.3242 |
-0.8777 |
| H12 |
0.8777 |
-1.3242 |
1.6075 |
|
1.6075 |
-1.3242 |
0.8777 |
| H13 |
0.8777 |
1.3242 |
1.6075 |
|
1.6075 |
1.3242 |
0.8777 |
| H14 |
0.0000 |
2.1554 |
0.3380 |
|
0.3380 |
2.1554 |
0.0000 |
| H15 |
0.0000 |
-2.1554 |
0.3380 |
|
0.3380 |
-2.1554 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5000 |
1.5000 |
1.5149 |
1.5149 |
2.2237 |
2.2237 |
2.2237 |
2.2237 |
2.1582 |
2.1582 |
2.1582 |
2.1582 |
2.1639 |
2.1639 |
| C2 |
1.5000 |
|
1.5057 |
2.5842 |
2.5842 |
1.0763 |
1.0763 |
2.2243 |
2.2243 |
3.4670 |
3.4670 |
3.0622 |
3.0622 |
2.7256 |
2.7256 |
| C3 |
1.5000 |
1.5057 |
| 2.5842 |
2.5842 |
2.2243 |
2.2243 |
1.0763 |
1.0763 |
3.0622 |
3.0622 |
3.4670 |
3.4670 |
2.7256 |
2.7256 |
| C4 |
1.5149 |
2.5842 |
2.5842 |
| 2.5452 |
2.7510 |
3.4871 |
3.4871 |
2.7510 |
1.0868 |
2.8146 |
2.8146 |
1.0868 |
1.0849 |
3.4855 |
| C5 |
1.5149 |
2.5842 |
2.5842 |
2.5452 |
| 3.4871 |
2.7510 |
2.7510 |
3.4871 |
2.8146 |
1.0868 |
1.0868 |
2.8146 |
3.4855 |
1.0849 |
| H6 |
2.2237 |
1.0763 |
2.2243 |
2.7510 |
3.4871 |
| 1.8042 |
3.0963 |
2.5164 |
3.7532 |
4.3433 |
3.8010 |
3.1095 |
2.5198 |
3.7586 |
| H7 |
2.2237 |
1.0763 |
2.2243 |
3.4871 |
2.7510 |
1.8042 |
| 2.5164 |
3.0963 |
4.3433 |
3.7532 |
3.1095 |
3.8010 |
3.7586 |
2.5198 |
| H8 |
2.2237 |
2.2243 |
1.0763 |
3.4871 |
2.7510 |
3.0963 |
2.5164 |
| 1.8042 |
3.8010 |
3.1095 |
3.7532 |
4.3433 |
3.7586 |
2.5198 |
| H9 |
2.2237 |
2.2243 |
1.0763 |
2.7510 |
3.4871 |
2.5164 |
3.0963 |
1.8042 |
| 3.1095 |
3.8010 |
4.3433 |
3.7532 |
2.5198 |
3.7586 |
| H10 |
2.1582 |
3.4670 |
3.0622 |
1.0868 |
2.8146 |
3.7532 |
4.3433 |
3.8010 |
3.1095 |
| 2.6485 |
3.1774 |
1.7554 |
1.7529 |
3.8065 |
| H11 |
2.1582 |
3.4670 |
3.0622 |
2.8146 |
1.0868 |
4.3433 |
3.7532 |
3.1095 |
3.8010 |
2.6485 |
| 1.7554 |
3.1774 |
3.8065 |
1.7529 |
| H12 |
2.1582 |
3.0622 |
3.4670 |
2.8146 |
1.0868 |
3.8010 |
3.1095 |
3.7532 |
4.3433 |
3.1774 |
1.7554 |
| 2.6485 |
3.8065 |
1.7529 |
| H13 |
2.1582 |
3.0622 |
3.4670 |
1.0868 |
2.8146 |
3.1095 |
3.8010 |
4.3433 |
3.7532 |
1.7554 |
3.1774 |
2.6485 |
| 1.7529 |
3.8065 |
| H14 |
2.1639 |
2.7256 |
2.7256 |
1.0849 |
3.4855 |
2.5198 |
3.7586 |
3.7586 |
2.5198 |
1.7529 |
3.8065 |
3.8065 |
1.7529 |
| 4.3108 |
| H15 |
2.1639 |
2.7256 |
2.7256 |
3.4855 |
1.0849 |
3.7586 |
2.5198 |
2.5198 |
3.7586 |
3.8065 |
1.7529 |
1.7529 |
3.8065 |
4.3108 |
|
Maximum atom distance is 4.3433Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
59.876 |
|
C1 |
C3 |
C2 |
59.876 |
|
C2 |
C1 |
C3 |
60.249 |
|
C2 |
C1 |
C4 |
117.986 |
|
C2 |
C1 |
C5 |
117.986 |
|
C3 |
C1 |
C4 |
117.986 |
|
C3 |
C1 |
C5 |
117.986 |
|
C4 |
C1 |
C5 |
114.287 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.412 |
|
C1 |
C2 |
H7 |
118.412 |
|
C1 |
C3 |
H8 |
118.412 |
|
C1 |
C3 |
H9 |
118.412 |
|
C1 |
C4 |
H10 |
111.029 |
|
C1 |
C4 |
H13 |
111.029 |
|
C1 |
C4 |
H14 |
111.606 |
|
C1 |
C5 |
H11 |
111.029 |
|
C1 |
C5 |
H12 |
111.029 |
|
C1 |
C5 |
H15 |
111.606 |
|
C2 |
C3 |
H8 |
118.003 |
|
C2 |
C3 |
H9 |
118.003 |
|
C3 |
C2 |
H6 |
118.003 |
|
C3 |
C2 |
H7 |
118.003 |
|
H6 |
C2 |
H7 |
113.884 |
|
H8 |
C3 |
H9 |
113.884 |
|
H10 |
C4 |
H13 |
107.717 |
|
H10 |
C4 |
H14 |
107.640 |
|
H11 |
C5 |
H12 |
107.717 |
|
H11 |
C5 |
H15 |
107.640 |
|
H12 |
C5 |
H15 |
107.640 |
|
H13 |
C4 |
H14 |
107.640 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.