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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 C5H8O (Methyl cyclopropyl ketone)
1A' CS
1910171554
InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3 INChIKey=HVCFCNAITDHQFX-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.4797 |
-0.5553 |
0.0000 |
|
-0.8247 |
-1.3482 |
0.0000 |
| C2 |
-0.2789 |
-0.7583 |
0.0000 |
|
-0.7974 |
-0.1307 |
0.0000 |
| C3 |
0.2973 |
-2.1541 |
0.0000 |
|
-2.0593 |
0.6986 |
0.0000 |
| C4 |
0.7008 |
0.3687 |
0.0000 |
|
0.4944 |
0.6185 |
0.0000 |
| C5 |
0.2973 |
1.6319 |
0.7436 |
|
1.6587 |
-0.0162 |
0.7436 |
| C6 |
0.2973 |
1.6319 |
-0.7436 |
|
1.6587 |
-0.0162 |
-0.7436 |
| H7 |
-0.5101 |
-2.8967 |
0.0000 |
|
-2.9409 |
0.0460 |
0.0000 |
| H8 |
0.9387 |
-2.2989 |
-0.8851 |
|
-2.0803 |
1.3559 |
-0.8851 |
| H9 |
0.9387 |
-2.2989 |
0.8851 |
|
-2.0803 |
1.3559 |
0.8851 |
| H10 |
1.7597 |
0.1008 |
0.0000 |
|
0.4313 |
1.7090 |
0.0000 |
| H11 |
-0.6723 |
1.5880 |
1.2443 |
|
1.4325 |
-0.9600 |
1.2443 |
| H12 |
1.0863 |
2.1697 |
1.2731 |
|
2.3358 |
0.6571 |
1.2731 |
| H13 |
-0.6723 |
1.5880 |
-1.2443 |
|
1.4325 |
-0.9600 |
-1.2443 |
| H14 |
1.0863 |
2.1697 |
-1.2731 |
|
2.3358 |
0.6571 |
-1.2731 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2178 |
2.3904 |
2.3681 |
2.9145 |
2.9145 |
2.5342 |
3.1100 |
3.1100 |
3.3052 |
2.6065 |
3.9535 |
2.6065 |
3.9535 |
| C2 |
1.2178 |
|
1.5100 |
1.4933 |
2.5687 |
2.5687 |
2.1508 |
2.1539 |
2.1539 |
2.2123 |
2.6848 |
3.4724 |
2.6848 |
3.4724 |
| C3 |
2.3904 |
1.5100 |
| 2.5549 |
3.8584 |
3.8584 |
1.0969 |
1.1027 |
1.1027 |
2.6877 |
4.0610 |
4.5759 |
4.0610 |
4.5759 |
| C4 |
2.3681 |
1.4933 |
2.5549 |
|
1.5203 |
1.5203 |
3.4827 |
2.8207 |
2.8207 |
1.0923 |
2.2181 |
2.2389 |
2.2181 |
2.2389 |
| C5 |
2.9145 |
2.5687 |
3.8584 |
1.5203 |
|
1.4872 |
4.6597 |
4.3030 |
3.9853 |
2.2441 |
1.0921 |
1.0918 |
2.2122 |
2.2314 |
| C6 |
2.9145 |
2.5687 |
3.8584 |
1.5203 |
1.4872 |
| 4.6597 |
3.9853 |
4.3030 |
2.2441 |
2.2122 |
2.2314 |
1.0921 |
1.0918 |
| H7 |
2.5342 |
2.1508 |
1.0969 |
3.4827 |
4.6597 |
4.6597 |
| 1.8000 |
1.8000 |
3.7600 |
4.6569 |
5.4624 |
4.6569 |
5.4624 |
| H8 |
3.1100 |
2.1539 |
1.1027 |
2.8207 |
4.3030 |
3.9853 |
1.8000 |
| 1.7702 |
2.6863 |
4.7157 |
4.9647 |
4.2228 |
4.4878 |
| H9 |
3.1100 |
2.1539 |
1.1027 |
2.8207 |
3.9853 |
4.3030 |
1.8000 |
1.7702 |
| 2.6863 |
4.2228 |
4.4878 |
4.7157 |
4.9647 |
| H10 |
3.3052 |
2.2123 |
2.6877 |
1.0923 |
2.2441 |
2.2441 |
3.7600 |
2.6863 |
2.6863 |
| 3.1104 |
2.5208 |
3.1104 |
2.5208 |
| H11 |
2.6065 |
2.6848 |
4.0610 |
2.2181 |
1.0921 |
2.2122 |
4.6569 |
4.7157 |
4.2228 |
3.1104 |
| 1.8525 |
2.4886 |
3.1255 |
| H12 |
3.9535 |
3.4724 |
4.5759 |
2.2389 |
1.0918 |
2.2314 |
5.4624 |
4.9647 |
4.4878 |
2.5208 |
1.8525 |
| 3.1255 |
2.5463 |
| H13 |
2.6065 |
2.6848 |
4.0610 |
2.2181 |
2.2122 |
1.0921 |
4.6569 |
4.2228 |
4.7157 |
3.1104 |
2.4886 |
3.1255 |
| 1.8525 |
| H14 |
3.9535 |
3.4724 |
4.5759 |
2.2389 |
2.2314 |
1.0918 |
5.4624 |
4.4878 |
4.9647 |
2.5208 |
3.1255 |
2.5463 |
1.8525 |
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Maximum atom distance is 5.4624Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
122.028 |
|
O1 |
C2 |
C4 |
121.397 |
|
C2 |
C4 |
C5 |
116.937 |
|
C2 |
C4 |
C6 |
116.937 |
|
C3 |
C2 |
C4 |
116.575 |
|
C4 |
C5 |
C6 |
60.717 |
|
C4 |
C6 |
C5 |
60.717 |
|
C5 |
C4 |
C6 |
58.565 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
110.177 |
|
C2 |
C3 |
H8 |
110.078 |
|
C2 |
C3 |
H9 |
110.078 |
|
C2 |
C4 |
H10 |
116.799 |
|
C4 |
C5 |
H11 |
115.242 |
|
C4 |
C5 |
H12 |
117.043 |
|
C4 |
C6 |
H13 |
115.242 |
|
C4 |
C6 |
H14 |
117.043 |
|
C5 |
C4 |
H10 |
117.455 |
|
C5 |
C6 |
H13 |
117.289 |
|
C5 |
C6 |
H14 |
119.011 |
|
C6 |
C4 |
H10 |
117.455 |
|
C6 |
C5 |
H11 |
117.289 |
|
C6 |
C5 |
H12 |
119.011 |
|
H7 |
C3 |
H8 |
109.834 |
|
H7 |
C3 |
H9 |
109.834 |
|
H8 |
C3 |
H9 |
106.780 |
|
H11 |
C5 |
H12 |
116.041 |
|
H13 |
C6 |
H14 |
116.041 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.