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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
CCD/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1402 |
-1.5865 |
0.0000 |
|
-0.9733 |
-1.6941 |
0.0000 |
| O2 |
-1.1364 |
-2.8268 |
0.0000 |
|
-2.1042 |
-2.2033 |
0.0000 |
| C3 |
0.0855 |
-0.7416 |
0.0000 |
|
-0.7106 |
-0.2286 |
0.0000 |
| C4 |
0.0000 |
0.6041 |
0.0000 |
|
0.5501 |
0.2497 |
0.0000 |
| C5 |
1.1617 |
1.5149 |
0.0000 |
|
0.8992 |
1.6840 |
0.0000 |
| C6 |
1.0533 |
2.8584 |
0.0000 |
|
2.1673 |
2.1407 |
0.0000 |
| H7 |
-2.0858 |
-1.0075 |
0.0000 |
|
-0.0552 |
-2.3157 |
0.0000 |
| H8 |
1.0451 |
-1.2602 |
0.0000 |
|
-1.5795 |
0.4307 |
0.0000 |
| H9 |
-0.9887 |
1.0773 |
0.0000 |
|
1.3896 |
-0.4549 |
0.0000 |
| H10 |
2.1491 |
1.0463 |
0.0000 |
|
0.0644 |
2.3894 |
0.0000 |
| H11 |
0.0825 |
3.3561 |
0.0000 |
|
3.0218 |
1.4625 |
0.0000 |
| H12 |
1.9276 |
3.5066 |
0.0000 |
|
2.3962 |
3.2047 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2403 |
1.4888 |
2.4696 |
3.8623 |
4.9567 |
1.1087 |
2.2096 |
2.6681 |
4.2132 |
5.0916 |
5.9457 |
| O2 |
1.2403 |
| 2.4169 |
3.6143 |
4.9124 |
6.0923 |
2.0521 |
2.6858 |
3.9069 |
5.0790 |
6.3019 |
7.0357 |
| C3 |
1.4888 |
2.4169 |
|
1.3484 |
2.5000 |
3.7277 |
2.1875 |
1.0907 |
2.1124 |
2.7303 |
4.0976 |
4.6303 |
| C4 |
2.4696 |
3.6143 |
1.3484 |
|
1.4762 |
2.4882 |
2.6359 |
2.1372 |
1.0961 |
2.1941 |
2.7532 |
3.4842 |
| C5 |
3.8623 |
4.9124 |
2.5000 |
1.4762 |
|
1.3478 |
4.1120 |
2.7776 |
2.1944 |
1.0930 |
2.1341 |
2.1339 |
| C6 |
4.9567 |
6.0923 |
3.7277 |
2.4882 |
1.3478 |
| 4.9798 |
4.1185 |
2.7096 |
2.1176 |
1.0909 |
1.0884 |
| H7 |
1.1087 |
2.0521 |
2.1875 |
2.6359 |
4.1120 |
4.9798 |
| 3.1410 |
2.3558 |
4.7066 |
4.8726 |
6.0402 |
| H8 |
2.2096 |
2.6858 |
1.0907 |
2.1372 |
2.7776 |
4.1185 |
3.1410 |
| 3.0984 |
2.5571 |
4.7155 |
4.8478 |
| H9 |
2.6681 |
3.9069 |
2.1124 |
1.0961 |
2.1944 |
2.7096 |
2.3558 |
3.0984 |
| 3.1379 |
2.5180 |
3.7956 |
| H10 |
4.2132 |
5.0790 |
2.7303 |
2.1941 |
1.0930 |
2.1176 |
4.7066 |
2.5571 |
3.1379 |
| 3.0993 |
2.4702 |
| H11 |
5.0916 |
6.3019 |
4.0976 |
2.7532 |
2.1341 |
1.0909 |
4.8726 |
4.7155 |
2.5180 |
3.0993 |
| 1.8512 |
| H12 |
5.9457 |
7.0357 |
4.6303 |
3.4842 |
2.1339 |
1.0884 |
6.0402 |
4.8478 |
3.7956 |
2.4702 |
1.8512 |
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Maximum atom distance is 7.0357Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.942 |
|
O2 |
C1 |
C3 |
124.404 |
|
C3 |
C4 |
C5 |
124.462 |
|
C4 |
C5 |
C6 |
123.488 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.030 |
|
O2 |
C1 |
H7 |
121.657 |
|
C3 |
C1 |
H7 |
113.939 |
|
C3 |
C4 |
H9 |
119.212 |
|
C4 |
C3 |
H8 |
122.028 |
|
C4 |
C5 |
H10 |
116.513 |
|
C5 |
C4 |
H9 |
116.327 |
|
C5 |
C6 |
H11 |
121.754 |
|
C5 |
C6 |
H12 |
121.946 |
|
C6 |
C5 |
H10 |
119.999 |
|
H11 |
C6 |
H12 |
116.300 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.