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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
B3LYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1015 |
-1.5925 |
0.0000 |
|
-0.9923 |
-1.6628 |
0.0000 |
| O2 |
-1.0843 |
-2.8103 |
0.0000 |
|
-2.1075 |
-2.1521 |
0.0000 |
| C3 |
0.0944 |
-0.7447 |
0.0000 |
|
-0.7168 |
-0.2229 |
0.0000 |
| C4 |
0.0000 |
0.6024 |
0.0000 |
|
0.5481 |
0.2498 |
0.0000 |
| C5 |
1.1260 |
1.5164 |
0.0000 |
|
0.9128 |
1.6535 |
0.0000 |
| C6 |
0.9950 |
2.8525 |
0.0000 |
|
2.1830 |
2.0884 |
0.0000 |
| H7 |
-2.0662 |
-1.0342 |
0.0000 |
|
-0.0842 |
-2.3091 |
0.0000 |
| H8 |
1.0565 |
-1.2530 |
0.0000 |
|
-1.5784 |
0.4417 |
0.0000 |
| H9 |
-0.9939 |
1.0542 |
0.0000 |
|
1.3715 |
-0.4672 |
0.0000 |
| H10 |
2.1201 |
1.0709 |
0.0000 |
|
0.0952 |
2.3733 |
0.0000 |
| H11 |
0.0167 |
3.3279 |
0.0000 |
|
3.0213 |
1.3954 |
0.0000 |
| H12 |
1.8574 |
3.5119 |
0.0000 |
|
2.4253 |
3.1466 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2179 |
1.4660 |
2.4558 |
3.8245 |
4.9146 |
1.1146 |
2.1846 |
2.6489 |
4.1800 |
5.0459 |
5.9000 |
| O2 |
1.2179 |
| 2.3782 |
3.5808 |
4.8585 |
6.0324 |
2.0294 |
2.6473 |
3.8656 |
5.0330 |
6.2361 |
6.9730 |
| C3 |
1.4660 |
2.3782 |
|
1.3503 |
2.4853 |
3.7082 |
2.1800 |
1.0882 |
2.1025 |
2.7202 |
4.0733 |
4.6072 |
| C4 |
2.4558 |
3.5808 |
1.3503 |
|
1.4503 |
2.4603 |
2.6359 |
2.1351 |
1.0918 |
2.1712 |
2.7256 |
3.4518 |
| C5 |
3.8245 |
4.8585 |
2.4853 |
1.4503 |
|
1.3425 |
4.0861 |
2.7703 |
2.1697 |
1.0893 |
2.1242 |
2.1253 |
| C6 |
4.9146 |
6.0324 |
3.7082 |
2.4603 |
1.3425 |
| 4.9475 |
4.1060 |
2.6813 |
2.1071 |
1.0877 |
1.0856 |
| H7 |
1.1146 |
2.0294 |
2.1800 |
2.6359 |
4.0861 |
4.9475 |
| 3.1304 |
2.3477 |
4.6858 |
4.8339 |
6.0052 |
| H8 |
2.1846 |
2.6473 |
1.0882 |
2.1351 |
2.7703 |
4.1060 |
3.1304 |
| 3.0867 |
2.5557 |
4.6975 |
4.8317 |
| H9 |
2.6489 |
3.8656 |
2.1025 |
1.0918 |
2.1697 |
2.6813 |
2.3477 |
3.0867 |
| 3.1140 |
2.4881 |
3.7643 |
| H10 |
4.1800 |
5.0330 |
2.7202 |
2.1712 |
1.0893 |
2.1071 |
4.6858 |
2.5557 |
3.1140 |
| 3.0852 |
2.4550 |
| H11 |
5.0459 |
6.2361 |
4.0733 |
2.7256 |
2.1242 |
1.0877 |
4.8339 |
4.6975 |
2.4881 |
3.0852 |
| 1.8499 |
| H12 |
5.9000 |
6.9730 |
4.6072 |
3.4518 |
2.1253 |
1.0856 |
6.0052 |
4.8317 |
3.7643 |
2.4550 |
1.8499 |
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Maximum atom distance is 6.9730Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.324 |
|
O2 |
C1 |
C3 |
124.523 |
|
C3 |
C4 |
C5 |
125.056 |
|
C4 |
C5 |
C6 |
123.462 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.813 |
|
O2 |
C1 |
H7 |
120.868 |
|
C3 |
C1 |
H7 |
114.609 |
|
C3 |
C4 |
H9 |
118.459 |
|
C4 |
C3 |
H8 |
121.862 |
|
C4 |
C5 |
H10 |
116.795 |
|
C5 |
C4 |
H9 |
116.485 |
|
C5 |
C6 |
H11 |
121.522 |
|
C5 |
C6 |
H12 |
121.795 |
|
C6 |
C5 |
H10 |
119.742 |
|
H11 |
C6 |
H12 |
116.683 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.