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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
mPW1PW91/aug-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 |
0.1514 |
|
0.1514 |
0.0000 |
0.0000 |
| C2 |
0.7553 |
0.0000 |
-1.1516 |
|
-1.1516 |
0.0000 |
0.7553 |
| C3 |
-0.7553 |
0.0000 |
-1.1516 |
|
-1.1516 |
0.0000 |
-0.7553 |
| C4 |
0.0000 |
1.2713 |
0.9678 |
|
0.9678 |
1.2713 |
0.0000 |
| C5 |
0.0000 |
-1.2713 |
0.9678 |
|
0.9678 |
-1.2713 |
0.0000 |
| H6 |
1.2635 |
0.9151 |
-1.4514 |
|
-1.4514 |
0.9151 |
1.2635 |
| H7 |
1.2635 |
-0.9151 |
-1.4514 |
|
-1.4514 |
-0.9151 |
1.2635 |
| H8 |
-1.2635 |
-0.9151 |
-1.4514 |
|
-1.4514 |
-0.9151 |
-1.2635 |
| H9 |
-1.2635 |
0.9151 |
-1.4514 |
|
-1.4514 |
0.9151 |
-1.2635 |
| H10 |
-0.8880 |
1.3231 |
1.6136 |
|
1.6136 |
1.3231 |
-0.8880 |
| H11 |
-0.8880 |
-1.3231 |
1.6136 |
|
1.6136 |
-1.3231 |
-0.8880 |
| H12 |
0.8880 |
-1.3231 |
1.6136 |
|
1.6136 |
-1.3231 |
0.8880 |
| H13 |
0.8880 |
1.3231 |
1.6136 |
|
1.6136 |
1.3231 |
0.8880 |
| H14 |
0.0000 |
2.1598 |
0.3244 |
|
0.3244 |
2.1598 |
0.0000 |
| H15 |
0.0000 |
-2.1598 |
0.3244 |
|
0.3244 |
-2.1598 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5061 |
1.5061 |
1.5109 |
1.5109 |
2.2367 |
2.2367 |
2.2367 |
2.2367 |
2.1627 |
2.1627 |
2.1627 |
2.1627 |
2.1667 |
2.1667 |
| C2 |
1.5061 |
|
1.5107 |
2.5843 |
2.5843 |
1.0889 |
1.0889 |
2.2368 |
2.2368 |
3.4782 |
3.4782 |
3.0683 |
3.0683 |
2.7228 |
2.7228 |
| C3 |
1.5061 |
1.5107 |
| 2.5843 |
2.5843 |
2.2368 |
2.2368 |
1.0889 |
1.0889 |
3.0683 |
3.0683 |
3.4782 |
3.4782 |
2.7228 |
2.7228 |
| C4 |
1.5109 |
2.5843 |
2.5843 |
| 2.5426 |
2.7524 |
3.4971 |
3.4971 |
2.7524 |
1.0992 |
2.8171 |
2.8171 |
1.0992 |
1.0970 |
3.4909 |
| C5 |
1.5109 |
2.5843 |
2.5843 |
2.5426 |
| 3.4971 |
2.7524 |
2.7524 |
3.4971 |
2.8171 |
1.0992 |
1.0992 |
2.8171 |
3.4909 |
1.0970 |
| H6 |
2.2367 |
1.0889 |
2.2368 |
2.7524 |
3.4971 |
| 1.8303 |
3.1202 |
2.5270 |
3.7669 |
4.3627 |
3.8138 |
3.1147 |
2.5098 |
3.7689 |
| H7 |
2.2367 |
1.0889 |
2.2368 |
3.4971 |
2.7524 |
1.8303 |
| 2.5270 |
3.1202 |
4.3627 |
3.7669 |
3.1147 |
3.8138 |
3.7689 |
2.5098 |
| H8 |
2.2367 |
2.2368 |
1.0889 |
3.4971 |
2.7524 |
3.1202 |
2.5270 |
| 1.8303 |
3.8138 |
3.1147 |
3.7669 |
4.3627 |
3.7689 |
2.5098 |
| H9 |
2.2367 |
2.2368 |
1.0889 |
2.7524 |
3.4971 |
2.5270 |
3.1202 |
1.8303 |
| 3.1147 |
3.8138 |
4.3627 |
3.7669 |
2.5098 |
3.7689 |
| H10 |
2.1627 |
3.4782 |
3.0683 |
1.0992 |
2.8171 |
3.7669 |
4.3627 |
3.8138 |
3.1147 |
| 2.6461 |
3.1869 |
1.7761 |
1.7750 |
3.8185 |
| H11 |
2.1627 |
3.4782 |
3.0683 |
2.8171 |
1.0992 |
4.3627 |
3.7669 |
3.1147 |
3.8138 |
2.6461 |
| 1.7761 |
3.1869 |
3.8185 |
1.7750 |
| H12 |
2.1627 |
3.0683 |
3.4782 |
2.8171 |
1.0992 |
3.8138 |
3.1147 |
3.7669 |
4.3627 |
3.1869 |
1.7761 |
| 2.6461 |
3.8185 |
1.7750 |
| H13 |
2.1627 |
3.0683 |
3.4782 |
1.0992 |
2.8171 |
3.1147 |
3.8138 |
4.3627 |
3.7669 |
1.7761 |
3.1869 |
2.6461 |
| 1.7750 |
3.8185 |
| H14 |
2.1667 |
2.7228 |
2.7228 |
1.0970 |
3.4909 |
2.5098 |
3.7689 |
3.7689 |
2.5098 |
1.7750 |
3.8185 |
3.8185 |
1.7750 |
| 4.3195 |
| H15 |
2.1667 |
2.7228 |
2.7228 |
3.4909 |
1.0970 |
3.7689 |
2.5098 |
2.5098 |
3.7689 |
3.8185 |
1.7750 |
1.7750 |
3.8185 |
4.3195 |
|
Maximum atom distance is 4.3627Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
59.900 |
|
C1 |
C3 |
C2 |
59.900 |
|
C2 |
C1 |
C3 |
60.200 |
|
C2 |
C1 |
C4 |
117.872 |
|
C2 |
C1 |
C5 |
117.872 |
|
C3 |
C1 |
C4 |
117.872 |
|
C3 |
C1 |
C5 |
117.872 |
|
C4 |
C1 |
C5 |
114.584 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.180 |
|
C1 |
C2 |
H7 |
118.180 |
|
C1 |
C3 |
H8 |
118.180 |
|
C1 |
C3 |
H9 |
118.180 |
|
C1 |
C4 |
H10 |
110.920 |
|
C1 |
C4 |
H13 |
110.920 |
|
C1 |
C4 |
H14 |
111.379 |
|
C1 |
C5 |
H11 |
110.920 |
|
C1 |
C5 |
H12 |
110.920 |
|
C1 |
C5 |
H15 |
111.379 |
|
C2 |
C3 |
H8 |
117.821 |
|
C2 |
C3 |
H9 |
117.821 |
|
C3 |
C2 |
H6 |
117.821 |
|
C3 |
C2 |
H7 |
117.821 |
|
H6 |
C2 |
H7 |
114.379 |
|
H8 |
C3 |
H9 |
114.379 |
|
H10 |
C4 |
H13 |
107.777 |
|
H10 |
C4 |
H14 |
107.846 |
|
H11 |
C5 |
H12 |
107.777 |
|
H11 |
C5 |
H15 |
107.846 |
|
H12 |
C5 |
H15 |
107.846 |
|
H13 |
C4 |
H14 |
107.846 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.