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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
MP2=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0788 |
-1.5820 |
0.0000 |
|
-1.0178 |
-1.6219 |
0.0000 |
| O2 |
-1.0642 |
-2.7969 |
0.0000 |
|
-2.1370 |
-2.0949 |
0.0000 |
| C3 |
0.1102 |
-0.7415 |
0.0000 |
|
-0.7236 |
-0.1958 |
0.0000 |
| C4 |
0.0000 |
0.5955 |
0.0000 |
|
0.5457 |
0.2384 |
0.0000 |
| C5 |
1.1110 |
1.5115 |
0.0000 |
|
0.9403 |
1.6231 |
0.0000 |
| C6 |
0.9560 |
2.8393 |
0.0000 |
|
2.2191 |
2.0127 |
0.0000 |
| H7 |
-2.0307 |
-1.0269 |
0.0000 |
|
-0.1281 |
-2.2720 |
0.0000 |
| H8 |
1.0698 |
-1.2316 |
0.0000 |
|
-1.5569 |
0.4872 |
0.0000 |
| H9 |
-0.9918 |
1.0270 |
0.0000 |
|
1.3382 |
-0.4977 |
0.0000 |
| H10 |
2.1024 |
1.0875 |
0.0000 |
|
0.1549 |
2.3619 |
0.0000 |
| H11 |
-0.0284 |
3.2786 |
0.0000 |
|
3.0158 |
1.2865 |
0.0000 |
| H12 |
1.8018 |
3.5041 |
0.0000 |
|
2.4898 |
3.0539 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2150 |
1.4561 |
2.4301 |
3.7901 |
4.8671 |
1.1019 |
2.1770 |
2.6105 |
4.1529 |
4.9729 |
5.8452 |
| O2 |
1.2150 |
| 2.3673 |
3.5554 |
4.8263 |
5.9873 |
2.0167 |
2.6465 |
3.8246 |
5.0116 |
6.1632 |
6.9222 |
| C3 |
1.4561 |
2.3673 |
|
1.3415 |
2.4652 |
3.6793 |
2.1599 |
1.0775 |
2.0837 |
2.7044 |
4.0225 |
4.5701 |
| C4 |
2.4301 |
3.5554 |
1.3415 |
|
1.4399 |
2.4390 |
2.5992 |
2.1172 |
1.0816 |
2.1592 |
2.6833 |
3.4215 |
| C5 |
3.7901 |
4.8263 |
2.4652 |
1.4399 |
|
1.3368 |
4.0390 |
2.7434 |
2.1578 |
1.0783 |
2.1026 |
2.1090 |
| C6 |
4.8671 |
5.9873 |
3.6793 |
2.4390 |
1.3368 |
| 4.8855 |
4.0725 |
2.6605 |
2.0936 |
1.0780 |
1.0758 |
| H7 |
1.1019 |
2.0167 |
2.1599 |
2.5992 |
4.0390 |
4.8855 |
| 3.1072 |
2.3017 |
4.6425 |
4.7483 |
5.9344 |
| H8 |
2.1770 |
2.6465 |
1.0775 |
2.1172 |
2.7434 |
4.0725 |
3.1072 |
| 3.0580 |
2.5386 |
4.6420 |
4.7920 |
| H9 |
2.6105 |
3.8246 |
2.0837 |
1.0816 |
2.1578 |
2.6605 |
2.3017 |
3.0580 |
| 3.0948 |
2.4491 |
3.7336 |
| H10 |
4.1529 |
5.0116 |
2.7044 |
2.1592 |
1.0783 |
2.0936 |
4.6425 |
2.5386 |
3.0948 |
| 3.0564 |
2.4353 |
| H11 |
4.9729 |
6.1632 |
4.0225 |
2.6833 |
2.1026 |
1.0780 |
4.7483 |
4.6420 |
2.4491 |
3.0564 |
| 1.8440 |
| H12 |
5.8452 |
6.9222 |
4.5701 |
3.4215 |
2.1090 |
1.0758 |
5.9344 |
4.7920 |
3.7336 |
2.4353 |
1.8440 |
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Maximum atom distance is 6.9222Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.545 |
|
O2 |
C1 |
C3 |
124.567 |
|
C3 |
C4 |
C5 |
124.794 |
|
C4 |
C5 |
C6 |
122.851 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.682 |
|
O2 |
C1 |
H7 |
120.941 |
|
C3 |
C1 |
H7 |
114.491 |
|
C3 |
C4 |
H9 |
118.228 |
|
C4 |
C3 |
H8 |
121.773 |
|
C4 |
C5 |
H10 |
117.338 |
|
C5 |
C4 |
H9 |
116.978 |
|
C5 |
C6 |
H11 |
120.705 |
|
C5 |
C6 |
H12 |
121.513 |
|
C6 |
C5 |
H10 |
119.811 |
|
H11 |
C6 |
H12 |
117.782 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.