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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 C5H4O2 (4-Cyclopentene-1,3-dione)
1A1 C2V
1910171554
InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2 INChIKey=MCFZBCCYOPSZLG-UHFFFAOYSA-N
mPW1PW91/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0828 |
|
1.0828 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1978 |
0.1500 |
|
0.1500 |
0.0000 |
1.1978 |
| C3 |
0.0000 |
-1.1978 |
0.1500 |
|
0.1500 |
0.0000 |
-1.1978 |
| C4 |
0.0000 |
0.6690 |
-1.2417 |
|
-1.2417 |
0.0000 |
0.6690 |
| C5 |
0.0000 |
-0.6690 |
-1.2417 |
|
-1.2417 |
0.0000 |
-0.6690 |
| O6 |
0.0000 |
2.3599 |
0.4589 |
|
0.4589 |
0.0000 |
2.3599 |
| O7 |
0.0000 |
-2.3599 |
0.4589 |
|
0.4589 |
0.0000 |
-2.3599 |
| H8 |
0.8784 |
0.0000 |
1.7319 |
|
1.7319 |
0.8784 |
0.0000 |
| H9 |
-0.8784 |
0.0000 |
1.7319 |
|
1.7319 |
-0.8784 |
0.0000 |
| H10 |
0.0000 |
1.3279 |
-2.1011 |
|
-2.1011 |
0.0000 |
1.3279 |
| H11 |
0.0000 |
-1.3279 |
-2.1011 |
|
-2.1011 |
0.0000 |
-1.3279 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5181 |
1.5181 |
2.4188 |
2.4188 |
2.4410 |
2.4410 |
1.0922 |
1.0922 |
3.4496 |
3.4496 |
| C2 |
1.5181 |
| 2.3955 |
1.4888 |
2.3284 |
1.2026 |
3.5711 |
2.1699 |
2.1699 |
2.2548 |
3.3832 |
| C3 |
1.5181 |
2.3955 |
| 2.3284 |
1.4888 |
3.5711 |
1.2026 |
2.1699 |
2.1699 |
3.3832 |
2.2548 |
| C4 |
2.4188 |
1.4888 |
2.3284 |
|
1.3379 |
2.3982 |
3.4737 |
3.1720 |
3.1720 |
1.0829 |
2.1739 |
| C5 |
2.4188 |
2.3284 |
1.4888 |
1.3379 |
| 3.4737 |
2.3982 |
3.1720 |
3.1720 |
2.1739 |
1.0829 |
| O6 |
2.4410 |
1.2026 |
3.5711 |
2.3982 |
3.4737 |
| 4.7199 |
2.8216 |
2.8216 |
2.7602 |
4.4893 |
| O7 |
2.4410 |
3.5711 |
1.2026 |
3.4737 |
2.3982 |
4.7199 |
| 2.8216 |
2.8216 |
4.4893 |
2.7602 |
| H8 |
1.0922 |
2.1699 |
2.1699 |
3.1720 |
3.1720 |
2.8216 |
2.8216 |
| 1.7568 |
4.1505 |
4.1505 |
| H9 |
1.0922 |
2.1699 |
2.1699 |
3.1720 |
3.1720 |
2.8216 |
2.8216 |
1.7568 |
| 4.1505 |
4.1505 |
| H10 |
3.4496 |
2.2548 |
3.3832 |
1.0829 |
2.1739 |
2.7602 |
4.4893 |
4.1505 |
4.1505 |
| 2.6557 |
| H11 |
3.4496 |
3.3832 |
2.2548 |
2.1739 |
1.0829 |
4.4893 |
2.7602 |
4.1505 |
4.1505 |
2.6557 |
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Maximum atom distance is 4.7199Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.105 |
|
C1 |
C2 |
O6 |
127.204 |
|
C1 |
C3 |
C5 |
107.105 |
|
C1 |
C3 |
O7 |
127.204 |
|
C2 |
C1 |
C3 |
104.179 |
|
C2 |
C4 |
C5 |
110.805 |
|
C3 |
C5 |
C4 |
110.805 |
|
C4 |
C2 |
O6 |
125.691 |
|
C5 |
C3 |
O7 |
125.691 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.418 |
|
C2 |
C1 |
H9 |
111.418 |
|
C2 |
C4 |
H10 |
121.716 |
|
C3 |
C1 |
H8 |
111.418 |
|
C3 |
C1 |
H9 |
111.418 |
|
C3 |
C5 |
H11 |
121.716 |
|
C4 |
C5 |
H11 |
127.479 |
|
C5 |
C4 |
H10 |
127.479 |
|
H8 |
C1 |
H9 |
107.070 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.