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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 C5H6O (Pentadienal)
1A' CS
1910171554
InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3+ INChIKey=PPXGQLMPUIVFRE-ONEGZZNKSA-N
B2PLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1641 |
-1.6036 |
0.0000 |
|
-1.0165 |
-1.7010 |
0.0000 |
| O2 |
-1.1541 |
-2.8640 |
0.0000 |
|
-2.1793 |
-2.1875 |
0.0000 |
| C3 |
0.0773 |
-0.7320 |
0.0000 |
|
-0.7034 |
-0.2169 |
0.0000 |
| C4 |
0.0000 |
0.6214 |
0.0000 |
|
0.5713 |
0.2444 |
0.0000 |
| C5 |
1.1787 |
1.5286 |
0.0000 |
|
0.9418 |
1.6849 |
0.0000 |
| C6 |
1.0823 |
2.8727 |
0.0000 |
|
2.2155 |
2.1250 |
0.0000 |
| H7 |
-2.1190 |
-1.0097 |
0.0000 |
|
-0.0949 |
-2.3454 |
0.0000 |
| H8 |
1.0505 |
-1.2426 |
0.0000 |
|
-1.5556 |
0.4771 |
0.0000 |
| H9 |
-0.9904 |
1.1025 |
0.0000 |
|
1.4032 |
-0.4770 |
0.0000 |
| H10 |
2.1660 |
1.0456 |
0.0000 |
|
0.1094 |
2.4027 |
0.0000 |
| H11 |
0.1097 |
3.3788 |
0.0000 |
|
3.0634 |
1.4298 |
0.0000 |
| H12 |
1.9704 |
3.5148 |
0.0000 |
|
2.4566 |
3.1940 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2605 |
1.5167 |
2.5111 |
3.9114 |
5.0084 |
1.1245 |
2.2438 |
2.7117 |
4.2553 |
5.1426 |
6.0019 |
| O2 |
1.2605 |
| 2.4620 |
3.6715 |
4.9736 |
6.1572 |
2.0903 |
2.7366 |
3.9699 |
5.1291 |
6.3694 |
7.1029 |
| C3 |
1.5167 |
2.4620 |
|
1.3557 |
2.5147 |
3.7423 |
2.2138 |
1.0990 |
2.1226 |
2.7428 |
4.1110 |
4.6497 |
| C4 |
2.5111 |
3.6715 |
1.3557 |
|
1.4874 |
2.4980 |
2.6741 |
2.1396 |
1.1011 |
2.2071 |
2.7596 |
3.5006 |
| C5 |
3.9114 |
4.9736 |
2.5147 |
1.4874 |
|
1.3476 |
4.1615 |
2.7741 |
2.2106 |
1.0991 |
2.1369 |
2.1382 |
| C6 |
5.0084 |
6.1572 |
3.7423 |
2.4980 |
1.3476 |
| 5.0321 |
4.1154 |
2.7258 |
2.1244 |
1.0965 |
1.0958 |
| H7 |
1.1245 |
2.0903 |
2.2138 |
2.6741 |
4.1615 |
5.0321 |
| 3.1781 |
2.3949 |
4.7525 |
4.9220 |
6.0987 |
| H8 |
2.2438 |
2.7366 |
1.0990 |
2.1396 |
2.7741 |
4.1154 |
3.1781 |
| 3.1088 |
2.5456 |
4.7162 |
4.8455 |
| H9 |
2.7117 |
3.9699 |
2.1226 |
1.1011 |
2.2106 |
2.7258 |
2.3949 |
3.1088 |
| 3.1569 |
2.5282 |
3.8191 |
| H10 |
4.2553 |
5.1291 |
2.7428 |
2.2071 |
1.0991 |
2.1244 |
4.7525 |
2.5456 |
3.1569 |
| 3.1101 |
2.4770 |
| H11 |
5.1426 |
6.3694 |
4.1110 |
2.7596 |
2.1369 |
1.0965 |
4.9220 |
4.7162 |
2.5282 |
3.1101 |
| 1.8657 |
| H12 |
6.0019 |
7.1029 |
4.6497 |
3.5006 |
2.1382 |
1.0958 |
6.0987 |
4.8455 |
3.8191 |
2.4770 |
1.8657 |
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Maximum atom distance is 7.1029Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.806 |
|
O2 |
C1 |
C3 |
124.618 |
|
C3 |
C4 |
C5 |
124.315 |
|
C4 |
C5 |
C6 |
123.481 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.248 |
|
O2 |
C1 |
H7 |
122.331 |
|
C3 |
C1 |
H7 |
113.051 |
|
C3 |
C4 |
H9 |
119.175 |
|
C4 |
C3 |
H8 |
120.947 |
|
C4 |
C5 |
H10 |
116.350 |
|
C5 |
C4 |
H9 |
116.511 |
|
C5 |
C6 |
H11 |
121.589 |
|
C5 |
C6 |
H12 |
121.767 |
|
C6 |
C5 |
H10 |
120.169 |
|
H11 |
C6 |
H12 |
116.644 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.