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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
PBEPBE/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
-1.3404 |
-0.8382 |
0.0000 |
|
-0.7706 |
-1.3804 |
0.0000 |
C2 |
-0.0906 |
-0.7924 |
0.0000 |
|
-0.7870 |
-0.1299 |
0.0000 |
C3 |
0.7882 |
-2.0389 |
0.0000 |
|
-2.0755 |
0.6858 |
0.0000 |
C4 |
0.6386 |
0.5104 |
0.0000 |
|
0.4780 |
0.6632 |
0.0000 |
C5 |
-0.0906 |
1.6458 |
0.7555 |
|
1.6483 |
-0.0087 |
0.7555 |
C6 |
-0.0906 |
1.6458 |
-0.7555 |
|
1.6483 |
-0.0087 |
-0.7555 |
H7 |
0.1554 |
-2.9385 |
0.0000 |
|
-2.9426 |
0.0092 |
0.0000 |
H8 |
1.4424 |
-2.0378 |
-0.8920 |
|
-2.1069 |
1.3394 |
-0.8920 |
H9 |
1.4424 |
-2.0378 |
0.8920 |
|
-2.1069 |
1.3394 |
0.8920 |
H10 |
1.7286 |
0.4882 |
0.0000 |
|
0.4017 |
1.7507 |
0.0000 |
H11 |
-1.0170 |
1.3294 |
1.2411 |
|
1.3783 |
-0.9496 |
1.2411 |
H12 |
0.5294 |
2.3743 |
1.2812 |
|
2.3450 |
0.6468 |
1.2812 |
H13 |
-1.0170 |
1.3294 |
-1.2411 |
|
1.3783 |
-0.9496 |
-1.2411 |
H14 |
0.5294 |
2.3743 |
-1.2812 |
|
2.3450 |
0.6468 |
-1.2812 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
O1 |
|
1.2506 |
2.4438 |
2.3948 |
2.8816 |
2.8816 |
2.5785 |
3.1589 |
3.1589 |
3.3434 |
2.5186 |
3.9317 |
2.5186 |
3.9317 |
C2 |
1.2506 |
|
1.5251 |
1.4930 |
2.5526 |
2.5526 |
2.1602 |
2.1672 |
2.1672 |
2.2248 |
2.6269 |
3.4719 |
2.6269 |
3.4719 |
C3 |
2.4438 |
1.5251 |
| 2.5536 |
3.8627 |
3.8627 |
1.0999 |
1.1062 |
1.1062 |
2.6964 |
4.0180 |
4.6027 |
4.0180 |
4.6027 |
C4 |
2.3948 |
1.4930 |
2.5536 |
|
1.5465 |
1.5465 |
3.4826 |
2.8169 |
2.8169 |
1.0902 |
2.2253 |
2.2644 |
2.2253 |
2.2644 |
C5 |
2.8816 |
2.5526 |
3.8627 |
1.5465 |
|
1.5109 |
4.6527 |
4.3166 |
3.9922 |
2.2848 |
1.0928 |
1.0915 |
2.2236 |
2.2501 |
C6 |
2.8816 |
2.5526 |
3.8627 |
1.5465 |
1.5109 |
| 4.6527 |
3.9922 |
4.3166 |
2.2848 |
2.2236 |
2.2501 |
1.0928 |
1.0915 |
H7 |
2.5785 |
2.1602 |
1.0999 |
3.4826 |
4.6527 |
4.6527 |
| 1.8065 |
1.8065 |
3.7706 |
4.5967 |
5.4779 |
4.5967 |
5.4779 |
H8 |
3.1589 |
2.1672 |
1.1062 |
2.8169 |
4.3166 |
3.9922 |
1.8065 |
| 1.7840 |
2.6941 |
4.6836 |
5.0023 |
4.1843 |
4.5223 |
H9 |
3.1589 |
2.1672 |
1.1062 |
2.8169 |
3.9922 |
4.3166 |
1.8065 |
1.7840 |
| 2.6941 |
4.1843 |
4.5223 |
4.6836 |
5.0023 |
H10 |
3.3434 |
2.2248 |
2.6964 |
1.0902 |
2.2848 |
2.2848 |
3.7706 |
2.6941 |
2.6941 |
| 3.1283 |
2.5762 |
3.1283 |
2.5762 |
H11 |
2.5186 |
2.6269 |
4.0180 |
2.2253 |
1.0928 |
2.2236 |
4.5967 |
4.6836 |
4.1843 |
3.1283 |
| 1.8668 |
2.4822 |
3.1377 |
H12 |
3.9317 |
3.4719 |
4.6027 |
2.2644 |
1.0915 |
2.2501 |
5.4779 |
5.0023 |
4.5223 |
2.5762 |
1.8668 |
| 3.1377 |
2.5624 |
H13 |
2.5186 |
2.6269 |
4.0180 |
2.2253 |
2.2236 |
1.0928 |
4.5967 |
4.1843 |
4.6836 |
3.1283 |
2.4822 |
3.1377 |
| 1.8668 |
H14 |
3.9317 |
3.4719 |
4.6027 |
2.2644 |
2.2501 |
1.0915 |
5.4779 |
4.5223 |
5.0023 |
2.5762 |
3.1377 |
2.5624 |
1.8668 |
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Maximum atom distance is 5.4779Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
123.086 |
|
O1 |
C2 |
C4 |
121.335 |
C2 |
C4 |
C5 |
114.229 |
|
C2 |
C4 |
C6 |
114.229 |
C3 |
C2 |
C4 |
115.579 |
|
C4 |
C5 |
C6 |
60.759 |
C4 |
C6 |
C5 |
60.759 |
|
C5 |
C4 |
C6 |
58.483 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C3 |
H7 |
109.697 |
|
C2 |
C3 |
H8 |
109.875 |
C2 |
C3 |
H9 |
109.875 |
|
C2 |
C4 |
H10 |
118.072 |
C4 |
C5 |
H11 |
113.839 |
|
C4 |
C5 |
H12 |
117.221 |
C4 |
C6 |
H13 |
113.839 |
|
C4 |
C6 |
H14 |
117.221 |
C5 |
C4 |
H10 |
119.100 |
|
C5 |
C6 |
H13 |
116.386 |
C5 |
C6 |
H14 |
118.792 |
|
C6 |
C4 |
H10 |
119.100 |
C6 |
C5 |
H11 |
116.386 |
|
C6 |
C5 |
H12 |
118.792 |
H7 |
C3 |
H8 |
109.941 |
|
H7 |
C3 |
H9 |
109.941 |
H8 |
C3 |
H9 |
107.482 |
|
H11 |
C5 |
H12 |
117.436 |
H13 |
C6 |
H14 |
117.436 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.