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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1099 |
-1.5930 |
0.0000 |
|
-1.0101 |
-1.6581 |
0.0000 |
| O2 |
-1.1086 |
-2.8465 |
0.0000 |
|
-2.1577 |
-2.1624 |
0.0000 |
| C3 |
0.1037 |
-0.7446 |
0.0000 |
|
-0.7232 |
-0.2054 |
0.0000 |
| C4 |
0.0000 |
0.6043 |
0.0000 |
|
0.5530 |
0.2437 |
0.0000 |
| C5 |
1.1392 |
1.5291 |
0.0000 |
|
0.9398 |
1.6592 |
0.0000 |
| C6 |
1.0044 |
2.8721 |
0.0000 |
|
2.2231 |
2.0774 |
0.0000 |
| H7 |
-2.0534 |
-1.0100 |
0.0000 |
|
-0.0962 |
-2.2863 |
0.0000 |
| H8 |
1.0695 |
-1.2461 |
0.0000 |
|
-1.5716 |
0.4761 |
0.0000 |
| H9 |
-0.9965 |
1.0562 |
0.0000 |
|
1.3684 |
-0.4859 |
0.0000 |
| H10 |
2.1343 |
1.0841 |
0.0000 |
|
0.1313 |
2.3902 |
0.0000 |
| H11 |
0.0252 |
3.3459 |
0.0000 |
|
3.0515 |
1.3724 |
0.0000 |
| H12 |
1.8644 |
3.5340 |
0.0000 |
|
2.4820 |
3.1313 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2535 |
1.4808 |
2.4617 |
3.8479 |
4.9404 |
1.1090 |
2.2068 |
2.6517 |
4.2061 |
5.0676 |
5.9272 |
| O2 |
1.2535 |
| 2.4265 |
3.6245 |
4.9192 |
6.0965 |
2.0653 |
2.7029 |
3.9044 |
5.0957 |
6.2953 |
7.0391 |
| C3 |
1.4808 |
2.4265 |
|
1.3529 |
2.4984 |
3.7272 |
2.1733 |
1.0882 |
2.1103 |
2.7326 |
4.0912 |
4.6267 |
| C4 |
2.4617 |
3.6245 |
1.3529 |
|
1.4673 |
2.4803 |
2.6120 |
2.1372 |
1.0941 |
2.1876 |
2.7417 |
3.4726 |
| C5 |
3.8479 |
4.9192 |
2.4984 |
1.4673 |
|
1.3498 |
4.0792 |
2.7761 |
2.1874 |
1.0900 |
2.1311 |
2.1320 |
| C6 |
4.9404 |
6.0965 |
3.7272 |
2.4803 |
1.3498 |
| 4.9418 |
4.1187 |
2.7020 |
2.1151 |
1.0878 |
1.0852 |
| H7 |
1.1090 |
2.0653 |
2.1733 |
2.6120 |
4.0792 |
4.9418 |
| 3.1318 |
2.3209 |
4.6821 |
4.8264 |
5.9997 |
| H8 |
2.2068 |
2.7029 |
1.0882 |
2.1372 |
2.7761 |
4.1187 |
3.1318 |
| 3.0933 |
2.5619 |
4.7092 |
4.8457 |
| H9 |
2.6517 |
3.9044 |
2.1103 |
1.0941 |
2.1874 |
2.7020 |
2.3209 |
3.0933 |
| 3.1309 |
2.5072 |
3.7847 |
| H10 |
4.2061 |
5.0957 |
2.7326 |
2.1876 |
1.0900 |
2.1151 |
4.6821 |
2.5619 |
3.1309 |
| 3.0925 |
2.4647 |
| H11 |
5.0676 |
6.2953 |
4.0912 |
2.7417 |
2.1311 |
1.0878 |
4.8264 |
4.7092 |
2.5072 |
3.0925 |
| 1.8488 |
| H12 |
5.9272 |
7.0391 |
4.6267 |
3.4726 |
2.1320 |
1.0852 |
5.9997 |
4.8457 |
3.7847 |
2.4647 |
1.8488 |
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Maximum atom distance is 7.0391Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.560 |
|
O2 |
C1 |
C3 |
124.897 |
|
C3 |
C4 |
C5 |
124.672 |
|
C4 |
C5 |
C6 |
123.336 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.601 |
|
O2 |
C1 |
H7 |
121.771 |
|
C3 |
C1 |
H7 |
113.332 |
|
C3 |
C4 |
H9 |
118.792 |
|
C4 |
C3 |
H8 |
121.839 |
|
C4 |
C5 |
H10 |
116.836 |
|
C5 |
C4 |
H9 |
116.536 |
|
C5 |
C6 |
H11 |
121.550 |
|
C5 |
C6 |
H12 |
121.852 |
|
C6 |
C5 |
H10 |
119.828 |
|
H11 |
C6 |
H12 |
116.598 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.