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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
QCISD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1214 |
-1.5835 |
0.0000 |
|
-0.9891 |
-1.6693 |
0.0000 |
| O2 |
-1.1059 |
-2.8053 |
0.0000 |
|
-2.1113 |
-2.1530 |
0.0000 |
| C3 |
0.0898 |
-0.7428 |
0.0000 |
|
-0.7149 |
-0.2206 |
0.0000 |
| C4 |
0.0000 |
0.6018 |
0.0000 |
|
0.5496 |
0.2452 |
0.0000 |
| C5 |
1.1455 |
1.5090 |
0.0000 |
|
0.9113 |
1.6610 |
0.0000 |
| C6 |
1.0201 |
2.8464 |
0.0000 |
|
2.1837 |
2.0914 |
0.0000 |
| H7 |
-2.0776 |
-1.0261 |
0.0000 |
|
-0.0905 |
-2.3154 |
0.0000 |
| H8 |
1.0444 |
-1.2559 |
0.0000 |
|
-1.5725 |
0.4420 |
0.0000 |
| H9 |
-0.9854 |
1.0624 |
0.0000 |
|
1.3717 |
-0.4669 |
0.0000 |
| H10 |
2.1312 |
1.0560 |
0.0000 |
|
0.0960 |
2.3766 |
0.0000 |
| H11 |
0.0474 |
3.3228 |
0.0000 |
|
3.0151 |
1.3972 |
0.0000 |
| H12 |
1.8831 |
3.4975 |
0.0000 |
|
2.4267 |
3.1448 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2220 |
1.4744 |
2.4562 |
3.8344 |
4.9204 |
1.1067 |
2.1905 |
2.6494 |
4.1889 |
5.0436 |
5.9028 |
| O2 |
1.2220 |
| 2.3841 |
3.5821 |
4.8665 |
6.0384 |
2.0273 |
2.6504 |
3.8696 |
5.0388 |
6.2357 |
6.9756 |
| C3 |
1.4744 |
2.3841 |
|
1.3476 |
2.4870 |
3.7078 |
2.1859 |
1.0837 |
2.1012 |
2.7209 |
4.0658 |
4.6039 |
| C4 |
2.4562 |
3.5821 |
1.3476 |
|
1.4613 |
2.4656 |
2.6394 |
2.1312 |
1.0877 |
2.1791 |
2.7214 |
3.4541 |
| C5 |
3.8344 |
4.8665 |
2.4870 |
1.4613 |
|
1.3433 |
4.1006 |
2.7668 |
2.1771 |
1.0849 |
2.1203 |
2.1209 |
| C6 |
4.9204 |
6.0384 |
3.7078 |
2.4656 |
1.3433 |
| 4.9591 |
4.1024 |
2.6841 |
2.1072 |
1.0831 |
1.0810 |
| H7 |
1.1067 |
2.0273 |
2.1859 |
2.6394 |
4.1006 |
4.9591 |
| 3.1304 |
2.3569 |
4.6957 |
4.8403 |
6.0125 |
| H8 |
2.1905 |
2.6504 |
1.0837 |
2.1312 |
2.7668 |
4.1024 |
3.1304 |
| 3.0813 |
2.5547 |
4.6860 |
4.8268 |
| H9 |
2.6494 |
3.8696 |
2.1012 |
1.0877 |
2.1771 |
2.6841 |
2.3569 |
3.0813 |
| 3.1166 |
2.4851 |
3.7626 |
| H10 |
4.1889 |
5.0388 |
2.7209 |
2.1791 |
1.0849 |
2.1072 |
4.6957 |
2.5547 |
3.1166 |
| 3.0791 |
2.4540 |
| H11 |
5.0436 |
6.2357 |
4.0658 |
2.7214 |
2.1203 |
1.0831 |
4.8403 |
4.6860 |
2.4851 |
3.0791 |
| 1.8440 |
| H12 |
5.9028 |
6.9756 |
4.6039 |
3.4541 |
2.1209 |
1.0810 |
6.0125 |
4.8268 |
3.7626 |
2.4540 |
1.8440 |
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Maximum atom distance is 6.9756Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.939 |
|
O2 |
C1 |
C3 |
124.032 |
|
C3 |
C4 |
C5 |
124.557 |
|
C4 |
C5 |
C6 |
123.024 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.979 |
|
O2 |
C1 |
H7 |
120.967 |
|
C3 |
C1 |
H7 |
115.000 |
|
C3 |
C4 |
H9 |
118.879 |
|
C4 |
C3 |
H8 |
122.082 |
|
C4 |
C5 |
H10 |
116.939 |
|
C5 |
C4 |
H9 |
116.564 |
|
C5 |
C6 |
H11 |
121.449 |
|
C5 |
C6 |
H12 |
121.677 |
|
C6 |
C5 |
H10 |
120.037 |
|
H11 |
C6 |
H12 |
116.874 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.