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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
B2PLYP=FULL/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0959 |
-1.5884 |
0.0000 |
|
-1.0196 |
-1.6384 |
0.0000 |
| O2 |
-1.0943 |
-2.8306 |
0.0000 |
|
-2.1594 |
-2.1323 |
0.0000 |
| C3 |
0.1056 |
-0.7427 |
0.0000 |
|
-0.7232 |
-0.1993 |
0.0000 |
| C4 |
0.0000 |
0.6010 |
0.0000 |
|
0.5511 |
0.2396 |
0.0000 |
| C5 |
1.1272 |
1.5233 |
0.0000 |
|
0.9474 |
1.6412 |
0.0000 |
| C6 |
0.9875 |
2.8589 |
0.0000 |
|
2.2280 |
2.0456 |
0.0000 |
| H7 |
-2.0367 |
-1.0035 |
0.0000 |
|
-0.1081 |
-2.2680 |
0.0000 |
| H8 |
1.0679 |
-1.2428 |
0.0000 |
|
-1.5655 |
0.4837 |
0.0000 |
| H9 |
-0.9940 |
1.0484 |
0.0000 |
|
1.3579 |
-0.4935 |
0.0000 |
| H10 |
2.1197 |
1.0814 |
0.0000 |
|
0.1464 |
2.3751 |
0.0000 |
| H11 |
0.0082 |
3.3262 |
0.0000 |
|
3.0470 |
1.3339 |
0.0000 |
| H12 |
1.8428 |
3.5226 |
0.0000 |
|
2.4955 |
3.0946 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2423 |
1.4692 |
2.4483 |
3.8242 |
4.9111 |
1.1078 |
2.1912 |
2.6387 |
4.1794 |
5.0370 |
5.8955 |
| O2 |
1.2423 |
| 2.4082 |
3.6018 |
4.8879 |
6.0584 |
2.0558 |
2.6826 |
3.8803 |
5.0630 |
6.2547 |
6.9992 |
| C3 |
1.4692 |
2.4082 |
|
1.3478 |
2.4856 |
3.7080 |
2.1581 |
1.0845 |
2.1017 |
2.7173 |
4.0700 |
4.6054 |
| C4 |
2.4483 |
3.6018 |
1.3478 |
|
1.4565 |
2.4645 |
2.5928 |
2.1307 |
1.0901 |
2.1735 |
2.7252 |
3.4542 |
| C5 |
3.8242 |
4.8879 |
2.4856 |
1.4565 |
|
1.3430 |
4.0491 |
2.7667 |
2.1738 |
1.0864 |
2.1220 |
2.1235 |
| C6 |
4.9111 |
6.0584 |
3.7080 |
2.4645 |
1.3430 |
| 4.9055 |
4.1025 |
2.6841 |
2.1075 |
1.0850 |
1.0826 |
| H7 |
1.1078 |
2.0558 |
2.1581 |
2.5928 |
4.0491 |
4.9055 |
| 3.1138 |
2.3017 |
4.6500 |
4.7883 |
5.9612 |
| H8 |
2.1912 |
2.6826 |
1.0845 |
2.1307 |
2.7667 |
4.1025 |
3.1138 |
| 3.0824 |
2.5510 |
4.6902 |
4.8279 |
| H9 |
2.6387 |
3.8803 |
2.1017 |
1.0901 |
2.1738 |
2.6841 |
2.3017 |
3.0824 |
| 3.1139 |
2.4885 |
3.7641 |
| H10 |
4.1794 |
5.0630 |
2.7173 |
2.1735 |
1.0864 |
2.1075 |
4.6500 |
2.5510 |
3.1139 |
| 3.0818 |
2.4568 |
| H11 |
5.0370 |
6.2547 |
4.0700 |
2.7252 |
2.1220 |
1.0850 |
4.7883 |
4.6902 |
2.4885 |
3.0818 |
| 1.8450 |
| H12 |
5.8955 |
6.9992 |
4.6054 |
3.4542 |
2.1235 |
1.0826 |
5.9612 |
4.8279 |
3.7641 |
2.4568 |
1.8450 |
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Maximum atom distance is 6.9992Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.646 |
|
O2 |
C1 |
C3 |
125.068 |
|
C3 |
C4 |
C5 |
124.796 |
|
C4 |
C5 |
C6 |
123.316 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.402 |
|
O2 |
C1 |
H7 |
121.936 |
|
C3 |
C1 |
H7 |
112.996 |
|
C3 |
C4 |
H9 |
118.729 |
|
C4 |
C3 |
H8 |
121.952 |
|
C4 |
C5 |
H10 |
116.709 |
|
C5 |
C4 |
H9 |
116.474 |
|
C5 |
C6 |
H11 |
121.482 |
|
C5 |
C6 |
H12 |
121.834 |
|
C6 |
C5 |
H10 |
119.975 |
|
H11 |
C6 |
H12 |
116.684 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.