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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
QCISD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1582 |
-1.5794 |
0.0000 |
|
-0.9704 |
-1.7012 |
0.0000 |
| O2 |
-1.1440 |
-2.8371 |
0.0000 |
|
-2.1248 |
-2.2008 |
0.0000 |
| C3 |
0.0656 |
-0.7460 |
0.0000 |
|
-0.7080 |
-0.2440 |
0.0000 |
| C4 |
0.0000 |
0.6156 |
0.0000 |
|
0.5621 |
0.2508 |
0.0000 |
| C5 |
1.1739 |
1.5092 |
0.0000 |
|
0.8999 |
1.6870 |
0.0000 |
| C6 |
1.0840 |
2.8657 |
0.0000 |
|
2.1753 |
2.1576 |
0.0000 |
| H7 |
-2.1253 |
-1.0313 |
0.0000 |
|
-0.0759 |
-2.3611 |
0.0000 |
| H8 |
1.0235 |
-1.2770 |
0.0000 |
|
-1.5832 |
0.4144 |
0.0000 |
| H9 |
-0.9864 |
1.1026 |
0.0000 |
|
1.4089 |
-0.4515 |
0.0000 |
| H10 |
2.1598 |
1.0285 |
0.0000 |
|
0.0592 |
2.3915 |
0.0000 |
| H11 |
0.1176 |
3.3803 |
0.0000 |
|
3.0390 |
1.4848 |
0.0000 |
| H12 |
1.9704 |
3.5034 |
0.0000 |
|
2.3964 |
3.2269 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2578 |
1.4807 |
2.4818 |
3.8701 |
4.9785 |
1.1115 |
2.2026 |
2.6875 |
4.2202 |
5.1212 |
5.9685 |
| O2 |
1.2578 |
| 2.4158 |
3.6373 |
4.9258 |
6.1226 |
2.0552 |
2.6706 |
3.9429 |
5.0851 |
6.3442 |
7.0641 |
| C3 |
1.4807 |
2.4158 |
|
1.3631 |
2.5127 |
3.7524 |
2.2094 |
1.0953 |
2.1270 |
2.7449 |
4.1266 |
4.6567 |
| C4 |
2.4818 |
3.6373 |
1.3631 |
|
1.4753 |
2.4976 |
2.6887 |
2.1516 |
1.1001 |
2.1990 |
2.7673 |
3.4960 |
| C5 |
3.8701 |
4.9258 |
2.5127 |
1.4753 |
|
1.3595 |
4.1640 |
2.7902 |
2.1982 |
1.0969 |
2.1487 |
2.1474 |
| C6 |
4.9785 |
6.1226 |
3.7524 |
2.4976 |
1.3595 |
| 5.0484 |
4.1431 |
2.7194 |
2.1290 |
1.0949 |
1.0920 |
| H7 |
1.1115 |
2.0552 |
2.2094 |
2.6887 |
4.1640 |
5.0484 |
| 3.1584 |
2.4189 |
4.7545 |
4.9491 |
6.1105 |
| H8 |
2.2026 |
2.6706 |
1.0953 |
2.1516 |
2.7902 |
4.1431 |
3.1584 |
| 3.1149 |
2.5703 |
4.7446 |
4.8732 |
| H9 |
2.6875 |
3.9429 |
2.1270 |
1.1001 |
2.1982 |
2.7194 |
2.4189 |
3.1149 |
| 3.1471 |
2.5312 |
3.8087 |
| H10 |
4.2202 |
5.0851 |
2.7449 |
2.1990 |
1.0969 |
2.1290 |
4.7545 |
2.5703 |
3.1471 |
| 3.1148 |
2.4821 |
| H11 |
5.1212 |
6.3442 |
4.1266 |
2.7673 |
2.1487 |
1.0949 |
4.9491 |
4.7446 |
2.5312 |
3.1148 |
| 1.8569 |
| H12 |
5.9685 |
7.0641 |
4.6567 |
3.4960 |
2.1474 |
1.0920 |
6.1105 |
4.8732 |
3.8087 |
2.4821 |
1.8569 |
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Maximum atom distance is 7.0641Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.494 |
|
O2 |
C1 |
C3 |
123.607 |
|
C3 |
C4 |
C5 |
124.519 |
|
C4 |
C5 |
C6 |
123.488 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.744 |
|
O2 |
C1 |
H7 |
120.186 |
|
C3 |
C1 |
H7 |
116.207 |
|
C3 |
C4 |
H9 |
119.039 |
|
C4 |
C3 |
H8 |
121.762 |
|
C4 |
C5 |
H10 |
116.729 |
|
C5 |
C4 |
H9 |
116.441 |
|
C5 |
C6 |
H11 |
121.829 |
|
C5 |
C6 |
H12 |
121.941 |
|
C6 |
C5 |
H10 |
119.784 |
|
H11 |
C6 |
H12 |
116.230 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.