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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
B3LYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1534 |
|
0.1534 |
0.0000 |
0.0000 |
| C2 |
0.7644 |
0.0000 |
-1.1792 |
|
-1.1792 |
0.0000 |
0.7644 |
| C3 |
-0.7644 |
0.0000 |
-1.1792 |
|
-1.1792 |
0.0000 |
-0.7644 |
| C4 |
0.0000 |
1.2984 |
0.9928 |
|
0.9928 |
1.2984 |
0.0000 |
| C5 |
0.0000 |
-1.2984 |
0.9928 |
|
0.9928 |
-1.2984 |
0.0000 |
| H6 |
1.2774 |
0.9197 |
-1.4800 |
|
-1.4800 |
0.9197 |
1.2774 |
| H7 |
1.2774 |
-0.9197 |
-1.4800 |
|
-1.4800 |
-0.9197 |
1.2774 |
| H8 |
-1.2774 |
-0.9197 |
-1.4800 |
|
-1.4800 |
-0.9197 |
-1.2774 |
| H9 |
-1.2774 |
0.9197 |
-1.4800 |
|
-1.4800 |
0.9197 |
-1.2774 |
| H10 |
-0.8921 |
1.3405 |
1.6382 |
|
1.6382 |
1.3405 |
-0.8921 |
| H11 |
-0.8921 |
-1.3405 |
1.6382 |
|
1.6382 |
-1.3405 |
-0.8921 |
| H12 |
0.8921 |
-1.3405 |
1.6382 |
|
1.6382 |
-1.3405 |
0.8921 |
| H13 |
0.8921 |
1.3405 |
1.6382 |
|
1.6382 |
1.3405 |
0.8921 |
| H14 |
0.0000 |
2.1850 |
0.3415 |
|
0.3415 |
2.1850 |
0.0000 |
| H15 |
0.0000 |
-2.1850 |
0.3415 |
|
0.3415 |
-2.1850 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5363 |
1.5363 |
1.5461 |
1.5461 |
2.2684 |
2.2684 |
2.2684 |
2.2684 |
2.1903 |
2.1903 |
2.1903 |
2.1903 |
2.1931 |
2.1931 |
| C2 |
1.5363 |
|
1.5288 |
2.6435 |
2.6435 |
1.0952 |
1.0952 |
2.2595 |
2.2595 |
3.5326 |
3.5326 |
3.1227 |
3.1227 |
2.7697 |
2.7697 |
| C3 |
1.5363 |
1.5288 |
| 2.6435 |
2.6435 |
2.2595 |
2.2595 |
1.0952 |
1.0952 |
3.1227 |
3.1227 |
3.5326 |
3.5326 |
2.7697 |
2.7697 |
| C4 |
1.5461 |
2.6435 |
2.6435 |
| 2.5967 |
2.8089 |
3.5590 |
3.5590 |
2.8089 |
1.1019 |
2.8594 |
2.8594 |
1.1019 |
1.1002 |
3.5438 |
| C5 |
1.5461 |
2.6435 |
2.6435 |
2.5967 |
| 3.5590 |
2.8089 |
2.8089 |
3.5590 |
2.8594 |
1.1019 |
1.1019 |
2.8594 |
3.5438 |
1.1002 |
| H6 |
2.2684 |
1.0952 |
2.2595 |
2.8089 |
3.5590 |
| 1.8395 |
3.1481 |
2.5548 |
3.8219 |
4.4202 |
3.8704 |
3.1699 |
2.5594 |
3.8196 |
| H7 |
2.2684 |
1.0952 |
2.2595 |
3.5590 |
2.8089 |
1.8395 |
| 2.5548 |
3.1481 |
4.4202 |
3.8219 |
3.1699 |
3.8704 |
3.8196 |
2.5594 |
| H8 |
2.2684 |
2.2595 |
1.0952 |
3.5590 |
2.8089 |
3.1481 |
2.5548 |
| 1.8395 |
3.8704 |
3.1699 |
3.8219 |
4.4202 |
3.8196 |
2.5594 |
| H9 |
2.2684 |
2.2595 |
1.0952 |
2.8089 |
3.5590 |
2.5548 |
3.1481 |
1.8395 |
| 3.1699 |
3.8704 |
4.4202 |
3.8219 |
2.5594 |
3.8196 |
| H10 |
2.1903 |
3.5326 |
3.1227 |
1.1019 |
2.8594 |
3.8219 |
4.4202 |
3.8704 |
3.1699 |
| 2.6810 |
3.2204 |
1.7842 |
1.7863 |
3.8609 |
| H11 |
2.1903 |
3.5326 |
3.1227 |
2.8594 |
1.1019 |
4.4202 |
3.8219 |
3.1699 |
3.8704 |
2.6810 |
| 1.7842 |
3.2204 |
3.8609 |
1.7863 |
| H12 |
2.1903 |
3.1227 |
3.5326 |
2.8594 |
1.1019 |
3.8704 |
3.1699 |
3.8219 |
4.4202 |
3.2204 |
1.7842 |
| 2.6810 |
3.8609 |
1.7863 |
| H13 |
2.1903 |
3.1227 |
3.5326 |
1.1019 |
2.8594 |
3.1699 |
3.8704 |
4.4202 |
3.8219 |
1.7842 |
3.2204 |
2.6810 |
| 1.7863 |
3.8609 |
| H14 |
2.1931 |
2.7697 |
2.7697 |
1.1002 |
3.5438 |
2.5594 |
3.8196 |
3.8196 |
2.5594 |
1.7863 |
3.8609 |
3.8609 |
1.7863 |
| 4.3701 |
| H15 |
2.1931 |
2.7697 |
2.7697 |
3.5438 |
1.1002 |
3.8196 |
2.5594 |
2.5594 |
3.8196 |
3.8609 |
1.7863 |
1.7863 |
3.8609 |
4.3701 |
|
Maximum atom distance is 4.4202Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.160 |
|
C1 |
C3 |
C2 |
60.160 |
|
C2 |
C1 |
C3 |
59.680 |
|
C2 |
C1 |
C4 |
118.097 |
|
C2 |
C1 |
C5 |
118.097 |
|
C3 |
C1 |
C4 |
118.097 |
|
C3 |
C1 |
C5 |
118.097 |
|
C4 |
C1 |
C5 |
114.230 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.115 |
|
C1 |
C2 |
H7 |
118.115 |
|
C1 |
C3 |
H8 |
118.115 |
|
C1 |
C3 |
H9 |
118.115 |
|
C1 |
C4 |
H10 |
110.494 |
|
C1 |
C4 |
H13 |
110.494 |
|
C1 |
C4 |
H14 |
110.813 |
|
C1 |
C5 |
H11 |
110.494 |
|
C1 |
C5 |
H12 |
110.494 |
|
C1 |
C5 |
H15 |
110.813 |
|
C2 |
C3 |
H8 |
117.928 |
|
C2 |
C3 |
H9 |
117.928 |
|
C3 |
C2 |
H6 |
117.928 |
|
C3 |
C2 |
H7 |
117.928 |
|
H6 |
C2 |
H7 |
114.233 |
|
H8 |
C3 |
H9 |
114.233 |
|
H10 |
C4 |
H13 |
108.119 |
|
H10 |
C4 |
H14 |
108.418 |
|
H11 |
C5 |
H12 |
108.119 |
|
H11 |
C5 |
H15 |
108.418 |
|
H12 |
C5 |
H15 |
108.418 |
|
H13 |
C4 |
H14 |
108.418 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.