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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
CCSD=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0962 |
-1.5819 |
0.0000 |
|
-0.9967 |
-1.6464 |
0.0000 |
| O2 |
-1.0806 |
-2.7872 |
0.0000 |
|
-2.1034 |
-2.1241 |
0.0000 |
| C3 |
0.1008 |
-0.7385 |
0.0000 |
|
-0.7153 |
-0.2094 |
0.0000 |
| C4 |
0.0000 |
0.5926 |
0.0000 |
|
0.5410 |
0.2419 |
0.0000 |
| C5 |
1.1245 |
1.5082 |
0.0000 |
|
0.9178 |
1.6422 |
0.0000 |
| C6 |
0.9829 |
2.8329 |
0.0000 |
|
2.1849 |
2.0536 |
0.0000 |
| H7 |
-2.0475 |
-1.0296 |
0.0000 |
|
-0.1042 |
-2.2895 |
0.0000 |
| H8 |
1.0544 |
-1.2386 |
0.0000 |
|
-1.5611 |
0.4570 |
0.0000 |
| H9 |
-0.9851 |
1.0364 |
0.0000 |
|
1.3482 |
-0.4763 |
0.0000 |
| H10 |
2.1099 |
1.0716 |
0.0000 |
|
0.1171 |
2.3636 |
0.0000 |
| H11 |
0.0054 |
3.2879 |
0.0000 |
|
2.9993 |
1.3469 |
0.0000 |
| H12 |
1.8348 |
3.4903 |
0.0000 |
|
2.4374 |
3.0996 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2054 |
1.4643 |
2.4352 |
3.8053 |
4.8799 |
1.1001 |
2.1778 |
2.6207 |
4.1618 |
4.9929 |
5.8582 |
| O2 |
1.2054 |
| 2.3649 |
3.5484 |
4.8283 |
5.9869 |
2.0060 |
2.6375 |
3.8248 |
5.0070 |
6.1714 |
6.9214 |
| C3 |
1.4643 |
2.3649 |
|
1.3350 |
2.4689 |
3.6787 |
2.1680 |
1.0768 |
2.0807 |
2.7043 |
4.0275 |
4.5705 |
| C4 |
2.4352 |
3.5484 |
1.3350 |
|
1.4501 |
2.4464 |
2.6123 |
2.1131 |
1.0804 |
2.1636 |
2.6953 |
3.4297 |
| C5 |
3.8053 |
4.8283 |
2.4689 |
1.4501 |
|
1.3322 |
4.0623 |
2.7477 |
2.1617 |
1.0778 |
2.1023 |
2.1055 |
| C6 |
4.8799 |
5.9869 |
3.6787 |
2.4464 |
1.3322 |
| 4.9095 |
4.0721 |
2.6647 |
2.0910 |
1.0783 |
1.0760 |
| H7 |
1.1001 |
2.0060 |
2.1680 |
2.6123 |
4.0623 |
4.9095 |
| 3.1090 |
2.3232 |
4.6583 |
4.7807 |
5.9583 |
| H8 |
2.1778 |
2.6375 |
1.0768 |
2.1131 |
2.7477 |
4.0721 |
3.1090 |
| 3.0553 |
2.5399 |
4.6464 |
4.7928 |
| H9 |
2.6207 |
3.8248 |
2.0807 |
1.0804 |
2.1617 |
2.6647 |
2.3232 |
3.0553 |
| 3.0952 |
2.4597 |
3.7381 |
| H10 |
4.1618 |
5.0070 |
2.7043 |
2.1636 |
1.0778 |
2.0910 |
4.6583 |
2.5399 |
3.0952 |
| 3.0563 |
2.4343 |
| H11 |
4.9929 |
6.1714 |
4.0275 |
2.6953 |
2.1023 |
1.0783 |
4.7807 |
4.6464 |
2.4597 |
3.0563 |
| 1.8405 |
| H12 |
5.8582 |
6.9214 |
4.5705 |
3.4297 |
2.1055 |
1.0760 |
5.9583 |
4.7928 |
3.7381 |
2.4343 |
1.8405 |
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Maximum atom distance is 6.9214Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.837 |
|
O2 |
C1 |
C3 |
124.426 |
|
C3 |
C4 |
C5 |
124.820 |
|
C4 |
C5 |
C6 |
123.052 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.157 |
|
O2 |
C1 |
H7 |
120.881 |
|
C3 |
C1 |
H7 |
114.693 |
|
C3 |
C4 |
H9 |
118.582 |
|
C4 |
C3 |
H8 |
122.006 |
|
C4 |
C5 |
H10 |
116.953 |
|
C5 |
C4 |
H9 |
116.598 |
|
C5 |
C6 |
H11 |
121.060 |
|
C5 |
C6 |
H12 |
121.560 |
|
C6 |
C5 |
H10 |
119.995 |
|
H11 |
C6 |
H12 |
117.381 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.