|
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
BLYP/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1172 |
-1.5992 |
0.0000 |
|
-1.0215 |
-1.6620 |
0.0000 |
| O2 |
-1.1009 |
-2.8331 |
0.0000 |
|
-2.1597 |
-2.1387 |
0.0000 |
| C3 |
0.0848 |
-0.7506 |
0.0000 |
|
-0.7222 |
-0.2213 |
0.0000 |
| C4 |
0.0000 |
0.6136 |
0.0000 |
|
0.5628 |
0.2445 |
0.0000 |
| C5 |
1.1381 |
1.5202 |
0.0000 |
|
0.9408 |
1.6497 |
0.0000 |
| C6 |
1.0220 |
2.8734 |
0.0000 |
|
2.2281 |
2.0824 |
0.0000 |
| H7 |
-2.0959 |
-1.0411 |
0.0000 |
|
-0.1196 |
-2.3372 |
0.0000 |
| H8 |
1.0562 |
-1.2665 |
0.0000 |
|
-1.5825 |
0.4640 |
0.0000 |
| H9 |
-1.0017 |
1.0751 |
0.0000 |
|
1.3853 |
-0.4903 |
0.0000 |
| H10 |
2.1395 |
1.0637 |
0.0000 |
|
0.1229 |
2.3861 |
0.0000 |
| H11 |
0.0395 |
3.3642 |
0.0000 |
|
3.0697 |
1.3769 |
0.0000 |
| H12 |
1.9035 |
3.5251 |
0.0000 |
|
2.4745 |
3.1506 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2340 |
1.4714 |
2.4789 |
3.8494 |
4.9579 |
1.1266 |
2.1988 |
2.6769 |
4.2068 |
5.0964 |
5.9484 |
| O2 |
1.2340 |
| 2.3964 |
3.6183 |
4.8954 |
6.0886 |
2.0497 |
2.6660 |
3.9095 |
5.0680 |
6.3013 |
7.0323 |
| C3 |
1.4714 |
2.3964 |
|
1.3669 |
2.5033 |
3.7432 |
2.2000 |
1.0999 |
2.1246 |
2.7410 |
4.1150 |
4.6464 |
| C4 |
2.4789 |
3.6183 |
1.3669 |
|
1.4551 |
2.4801 |
2.6703 |
2.1564 |
1.1029 |
2.1863 |
2.7509 |
3.4785 |
| C5 |
3.8494 |
4.8954 |
2.5033 |
1.4551 |
|
1.3581 |
4.1254 |
2.7879 |
2.1856 |
1.1005 |
2.1464 |
2.1460 |
| C6 |
4.9579 |
6.0886 |
3.7432 |
2.4801 |
1.3581 |
| 5.0044 |
4.1400 |
2.7072 |
2.1269 |
1.0982 |
1.0963 |
| H7 |
1.1266 |
2.0497 |
2.2000 |
2.6703 |
4.1254 |
5.0044 |
| 3.1602 |
2.3823 |
4.7295 |
4.8955 |
6.0700 |
| H8 |
2.1988 |
2.6660 |
1.0999 |
2.1564 |
2.7879 |
4.1400 |
3.1602 |
| 3.1174 |
2.5696 |
4.7409 |
4.8659 |
| H9 |
2.6769 |
3.9095 |
2.1246 |
1.1029 |
2.1856 |
2.7072 |
2.3823 |
3.1174 |
| 3.1412 |
2.5147 |
3.8003 |
| H10 |
4.2068 |
5.0680 |
2.7410 |
2.1863 |
1.1005 |
2.1269 |
4.7295 |
2.5696 |
3.1412 |
| 3.1148 |
2.4728 |
| H11 |
5.0964 |
6.3013 |
4.1150 |
2.7509 |
2.1464 |
1.0982 |
4.8955 |
4.7409 |
2.5147 |
3.1148 |
| 1.8709 |
| H12 |
5.9484 |
7.0323 |
4.6464 |
3.4785 |
2.1460 |
1.0963 |
6.0700 |
4.8659 |
3.8003 |
2.4728 |
1.8709 |
|
Maximum atom distance is 7.0323Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.661 |
|
O2 |
C1 |
C3 |
124.461 |
|
C3 |
C4 |
C5 |
124.983 |
|
C4 |
C5 |
C6 |
123.635 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.811 |
|
O2 |
C1 |
H7 |
120.456 |
|
C3 |
C1 |
H7 |
115.083 |
|
C3 |
C4 |
H9 |
118.296 |
|
C4 |
C3 |
H8 |
121.528 |
|
C4 |
C5 |
H10 |
116.946 |
|
C5 |
C4 |
H9 |
116.721 |
|
C5 |
C6 |
H11 |
121.452 |
|
C5 |
C6 |
H12 |
121.571 |
|
C6 |
C5 |
H10 |
119.419 |
|
H11 |
C6 |
H12 |
116.977 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.