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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
MP3=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1291 |
-1.5831 |
0.0000 |
|
-0.9974 |
-1.6692 |
0.0000 |
| O2 |
-1.1132 |
-2.7869 |
0.0000 |
|
-2.1065 |
-2.1374 |
0.0000 |
| C3 |
0.0846 |
-0.7424 |
0.0000 |
|
-0.7140 |
-0.2202 |
0.0000 |
| C4 |
0.0000 |
0.5997 |
0.0000 |
|
0.5494 |
0.2405 |
0.0000 |
| C5 |
1.1507 |
1.5012 |
0.0000 |
|
0.9137 |
1.6561 |
0.0000 |
| C6 |
1.0337 |
2.8369 |
0.0000 |
|
2.1842 |
2.0846 |
0.0000 |
| H7 |
-2.0902 |
-1.0290 |
0.0000 |
|
-0.1044 |
-2.3274 |
0.0000 |
| H8 |
1.0388 |
-1.2637 |
0.0000 |
|
-1.5742 |
0.4448 |
0.0000 |
| H9 |
-0.9857 |
1.0667 |
0.0000 |
|
1.3725 |
-0.4752 |
0.0000 |
| H10 |
2.1373 |
1.0423 |
0.0000 |
|
0.0976 |
2.3759 |
0.0000 |
| H11 |
0.0622 |
3.3226 |
0.0000 |
|
3.0188 |
1.3894 |
0.0000 |
| H12 |
1.9041 |
3.4831 |
0.0000 |
|
2.4271 |
3.1411 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2039 |
1.4764 |
2.4575 |
3.8354 |
4.9208 |
1.1093 |
2.1913 |
2.6537 |
4.1907 |
5.0483 |
5.9048 |
| O2 |
1.2039 |
| 2.3695 |
3.5649 |
4.8490 |
6.0196 |
2.0111 |
2.6365 |
3.8557 |
5.0228 |
6.2215 |
6.9582 |
| C3 |
1.4764 |
2.3695 |
|
1.3448 |
2.4840 |
3.7030 |
2.1936 |
1.0873 |
2.1020 |
2.7200 |
4.0651 |
4.6006 |
| C4 |
2.4575 |
3.5649 |
1.3448 |
|
1.4618 |
2.4644 |
2.6498 |
2.1334 |
1.0907 |
2.1826 |
2.7236 |
3.4553 |
| C5 |
3.8354 |
4.8490 |
2.4840 |
1.4618 |
|
1.3408 |
4.1116 |
2.7672 |
2.1801 |
1.0881 |
2.1219 |
2.1203 |
| C6 |
4.9208 |
6.0196 |
3.7030 |
2.4644 |
1.3408 |
| 4.9703 |
4.1006 |
2.6854 |
2.1068 |
1.0862 |
1.0840 |
| H7 |
1.1093 |
2.0111 |
2.1936 |
2.6498 |
4.1116 |
4.9703 |
| 3.1377 |
2.3690 |
4.7076 |
4.8548 |
6.0260 |
| H8 |
2.1913 |
2.6365 |
1.0873 |
2.1334 |
2.7672 |
4.1006 |
3.1377 |
| 3.0870 |
2.5543 |
4.6891 |
4.8250 |
| H9 |
2.6537 |
3.8557 |
2.1020 |
1.0907 |
2.1801 |
2.6854 |
2.3690 |
3.0870 |
| 3.1231 |
2.4874 |
3.7669 |
| H10 |
4.1907 |
5.0228 |
2.7200 |
2.1826 |
1.0881 |
2.1068 |
4.7076 |
2.5543 |
3.1231 |
| 3.0832 |
2.4519 |
| H11 |
5.0483 |
6.2215 |
4.0651 |
2.7236 |
2.1219 |
1.0862 |
4.8548 |
4.6891 |
2.4874 |
3.0832 |
| 1.8489 |
| H12 |
5.9048 |
6.9582 |
4.6006 |
3.4553 |
2.1203 |
1.0840 |
6.0260 |
4.8250 |
3.7669 |
2.4519 |
1.8489 |
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Maximum atom distance is 6.9582Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.100 |
|
O2 |
C1 |
C3 |
123.949 |
|
C3 |
C4 |
C5 |
124.470 |
|
C4 |
C5 |
C6 |
123.071 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.642 |
|
O2 |
C1 |
H7 |
120.723 |
|
C3 |
C1 |
H7 |
115.328 |
|
C3 |
C4 |
H9 |
118.958 |
|
C4 |
C3 |
H8 |
122.257 |
|
C4 |
C5 |
H10 |
116.977 |
|
C5 |
C4 |
H9 |
116.572 |
|
C5 |
C6 |
H11 |
121.569 |
|
C5 |
C6 |
H12 |
121.587 |
|
C6 |
C5 |
H10 |
119.951 |
|
H11 |
C6 |
H12 |
116.844 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.