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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
B3LYPultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1059 |
-1.5946 |
0.0000 |
|
-1.0152 |
-1.6538 |
0.0000 |
| O2 |
-1.0887 |
-2.8099 |
0.0000 |
|
-2.1348 |
-2.1269 |
0.0000 |
| C3 |
0.0924 |
-0.7458 |
0.0000 |
|
-0.7200 |
-0.2154 |
0.0000 |
| C4 |
0.0000 |
0.6031 |
0.0000 |
|
0.5522 |
0.2426 |
0.0000 |
| C5 |
1.1289 |
1.5159 |
0.0000 |
|
0.9338 |
1.6433 |
0.0000 |
| C6 |
1.0021 |
2.8547 |
0.0000 |
|
2.2105 |
2.0657 |
0.0000 |
| H7 |
-2.0752 |
-1.0271 |
0.0000 |
|
-0.1057 |
-2.3130 |
0.0000 |
| H8 |
1.0590 |
-1.2599 |
0.0000 |
|
-1.5794 |
0.4628 |
0.0000 |
| H9 |
-0.9994 |
1.0580 |
0.0000 |
|
1.3706 |
-0.4895 |
0.0000 |
| H10 |
2.1276 |
1.0654 |
0.0000 |
|
0.1198 |
2.3764 |
0.0000 |
| H11 |
0.0178 |
3.3323 |
0.0000 |
|
3.0438 |
1.3565 |
0.0000 |
| H12 |
1.8745 |
3.5114 |
0.0000 |
|
2.4609 |
3.1285 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2154 |
1.4684 |
2.4603 |
3.8301 |
4.9234 |
1.1233 |
2.1905 |
2.6547 |
4.1870 |
5.0535 |
5.9121 |
| O2 |
1.2154 |
| 2.3782 |
3.5825 |
4.8611 |
6.0382 |
2.0376 |
2.6486 |
3.8690 |
5.0362 |
6.2411 |
6.9814 |
| C3 |
1.4684 |
2.3782 |
|
1.3521 |
2.4879 |
3.7136 |
2.1857 |
1.0948 |
2.1085 |
2.7244 |
4.0788 |
4.6151 |
| C4 |
2.4603 |
3.5825 |
1.3521 |
|
1.4517 |
2.4645 |
2.6389 |
2.1430 |
1.0980 |
2.1772 |
2.7293 |
3.4600 |
| C5 |
3.8301 |
4.8611 |
2.4879 |
1.4517 |
|
1.3447 |
4.0906 |
2.7767 |
2.1770 |
1.0956 |
2.1293 |
2.1302 |
| C6 |
4.9234 |
6.0382 |
3.7136 |
2.4645 |
1.3447 |
| 4.9535 |
4.1150 |
2.6896 |
2.1137 |
1.0941 |
1.0919 |
| H7 |
1.1233 |
2.0376 |
2.1857 |
2.6389 |
4.0906 |
4.9535 |
| 3.1428 |
2.3462 |
4.6948 |
4.8358 |
6.0164 |
| H8 |
2.1905 |
2.6486 |
1.0948 |
2.1430 |
2.7767 |
4.1150 |
3.1428 |
| 3.0999 |
2.5591 |
4.7088 |
4.8405 |
| H9 |
2.6547 |
3.8690 |
2.1085 |
1.0980 |
2.1770 |
2.6896 |
2.3462 |
3.0999 |
| 3.1270 |
2.4914 |
3.7787 |
| H10 |
4.1870 |
5.0362 |
2.7244 |
2.1772 |
1.0956 |
2.1137 |
4.6948 |
2.5591 |
3.1270 |
| 3.0968 |
2.4590 |
| H11 |
5.0535 |
6.2411 |
4.0788 |
2.7293 |
2.1293 |
1.0941 |
4.8358 |
4.7088 |
2.4914 |
3.0968 |
| 1.8653 |
| H12 |
5.9121 |
6.9814 |
4.6151 |
3.4600 |
2.1302 |
1.0919 |
6.0164 |
4.8405 |
3.7787 |
2.4590 |
1.8653 |
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Maximum atom distance is 6.9814Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.395 |
|
O2 |
C1 |
C3 |
124.504 |
|
C3 |
C4 |
C5 |
125.039 |
|
C4 |
C5 |
C6 |
123.549 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.680 |
|
O2 |
C1 |
H7 |
121.159 |
|
C3 |
C1 |
H7 |
114.337 |
|
C3 |
C4 |
H9 |
118.390 |
|
C4 |
C3 |
H8 |
121.926 |
|
C4 |
C5 |
H10 |
116.764 |
|
C5 |
C4 |
H9 |
116.571 |
|
C5 |
C6 |
H11 |
121.294 |
|
C5 |
C6 |
H12 |
121.563 |
|
C6 |
C5 |
H10 |
119.687 |
|
H11 |
C6 |
H12 |
117.142 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.