|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0837 |
-1.5989 |
0.0000 |
|
-1.0446 |
-1.6247 |
0.0000 |
| O2 |
-1.0642 |
-2.8144 |
0.0000 |
|
-2.1701 |
-2.0843 |
0.0000 |
| C3 |
0.1072 |
-0.7467 |
0.0000 |
|
-0.7288 |
-0.1948 |
0.0000 |
| C4 |
0.0000 |
0.5991 |
0.0000 |
|
0.5510 |
0.2354 |
0.0000 |
| C5 |
1.1117 |
1.5250 |
0.0000 |
|
0.9656 |
1.6214 |
0.0000 |
| C6 |
0.9624 |
2.8586 |
0.0000 |
|
2.2507 |
2.0080 |
0.0000 |
| H7 |
-2.0472 |
-1.0380 |
0.0000 |
|
-0.1503 |
-2.2904 |
0.0000 |
| H8 |
1.0725 |
-1.2466 |
0.0000 |
|
-1.5677 |
0.4966 |
0.0000 |
| H9 |
-0.9990 |
1.0380 |
0.0000 |
|
1.3470 |
-0.5109 |
0.0000 |
| H10 |
2.1101 |
1.0921 |
0.0000 |
|
0.1754 |
2.3694 |
0.0000 |
| H11 |
-0.0224 |
3.3174 |
0.0000 |
|
3.0595 |
1.2827 |
0.0000 |
| H12 |
1.8135 |
3.5305 |
0.0000 |
|
2.5342 |
3.0547 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2157 |
1.4643 |
2.4507 |
3.8182 |
4.9046 |
1.1149 |
2.1848 |
2.6383 |
4.1763 |
5.0296 |
5.8911 |
| O2 |
1.2157 |
| 2.3764 |
3.5756 |
4.8544 |
6.0241 |
2.0303 |
2.6502 |
3.8530 |
5.0336 |
6.2197 |
6.9670 |
| C3 |
1.4643 |
2.3764 |
|
1.3501 |
2.4839 |
3.7053 |
2.1740 |
1.0871 |
2.0997 |
2.7190 |
4.0662 |
4.6051 |
| C4 |
2.4507 |
3.5756 |
1.3501 |
|
1.4467 |
2.4558 |
2.6213 |
2.1347 |
1.0911 |
2.1669 |
2.7184 |
3.4470 |
| C5 |
3.8182 |
4.8544 |
2.4839 |
1.4467 |
|
1.3419 |
4.0679 |
2.7718 |
2.1662 |
1.0881 |
2.1211 |
2.1248 |
| C6 |
4.9046 |
6.0241 |
3.7053 |
2.4558 |
1.3419 |
| 4.9235 |
4.1066 |
2.6761 |
2.1065 |
1.0864 |
1.0844 |
| H7 |
1.1149 |
2.0303 |
2.1740 |
2.6213 |
4.0679 |
4.9235 |
| 3.1267 |
2.3256 |
4.6712 |
4.8031 |
5.9813 |
| H8 |
2.1848 |
2.6502 |
1.0871 |
2.1347 |
2.7718 |
4.1066 |
3.1267 |
| 3.0839 |
2.5585 |
4.6935 |
4.8342 |
| H9 |
2.6383 |
3.8530 |
2.0997 |
1.0911 |
2.1662 |
2.6761 |
2.3256 |
3.0839 |
| 3.1095 |
2.4798 |
3.7581 |
| H10 |
4.1763 |
5.0336 |
2.7190 |
2.1669 |
1.0881 |
2.1065 |
4.6712 |
2.5585 |
3.1095 |
| 3.0821 |
2.4564 |
| H11 |
5.0296 |
6.2197 |
4.0662 |
2.7184 |
2.1211 |
1.0864 |
4.8031 |
4.6935 |
2.4798 |
3.0821 |
| 1.8482 |
| H12 |
5.8911 |
6.9670 |
4.6051 |
3.4470 |
2.1248 |
1.0844 |
5.9813 |
4.8342 |
3.7581 |
2.4564 |
1.8482 |
|
Maximum atom distance is 6.9670Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.036 |
|
O2 |
C1 |
C3 |
124.669 |
|
C3 |
C4 |
C5 |
125.234 |
|
C4 |
C5 |
C6 |
123.398 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.037 |
|
O2 |
C1 |
H7 |
121.125 |
|
C3 |
C1 |
H7 |
114.206 |
|
C3 |
C4 |
H9 |
118.267 |
|
C4 |
C3 |
H8 |
121.927 |
|
C4 |
C5 |
H10 |
116.772 |
|
C5 |
C4 |
H9 |
116.498 |
|
C5 |
C6 |
H11 |
121.372 |
|
C5 |
C6 |
H12 |
121.903 |
|
C6 |
C5 |
H10 |
119.830 |
|
H11 |
C6 |
H12 |
116.725 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.