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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
MP4/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1166 |
-1.5990 |
0.0000 |
|
-1.0097 |
-1.6686 |
0.0000 |
| O2 |
-1.1154 |
-2.8559 |
0.0000 |
|
-2.1593 |
-2.1766 |
0.0000 |
| C3 |
0.1037 |
-0.7465 |
0.0000 |
|
-0.7245 |
-0.2076 |
0.0000 |
| C4 |
0.0000 |
0.6065 |
0.0000 |
|
0.5545 |
0.2457 |
0.0000 |
| C5 |
1.1453 |
1.5338 |
0.0000 |
|
0.9384 |
1.6684 |
0.0000 |
| C6 |
1.0120 |
2.8814 |
0.0000 |
|
2.2245 |
2.0923 |
0.0000 |
| H7 |
-2.0627 |
-1.0079 |
0.0000 |
|
-0.0860 |
-2.2942 |
0.0000 |
| H8 |
1.0715 |
-1.2523 |
0.0000 |
|
-1.5790 |
0.4724 |
0.0000 |
| H9 |
-0.9992 |
1.0620 |
0.0000 |
|
1.3757 |
-0.4834 |
0.0000 |
| H10 |
2.1420 |
1.0826 |
0.0000 |
|
0.1222 |
2.3969 |
0.0000 |
| H11 |
0.0303 |
3.3598 |
0.0000 |
|
3.0596 |
1.3886 |
0.0000 |
| H12 |
1.8749 |
3.5459 |
0.0000 |
|
2.4826 |
3.1505 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2568 |
1.4886 |
2.4721 |
3.8640 |
4.9603 |
1.1156 |
2.2154 |
2.6636 |
4.2202 |
5.0898 |
5.9515 |
| O2 |
1.2568 |
| 2.4364 |
3.6376 |
4.9376 |
6.1190 |
2.0766 |
2.7118 |
3.9196 |
5.1110 |
6.3204 |
7.0658 |
| C3 |
1.4886 |
2.4364 |
|
1.3569 |
2.5069 |
3.7398 |
2.1821 |
1.0921 |
2.1182 |
2.7387 |
4.1069 |
4.6435 |
| C4 |
2.4721 |
3.6376 |
1.3569 |
|
1.4736 |
2.4898 |
2.6194 |
2.1455 |
1.0981 |
2.1943 |
2.7535 |
3.4865 |
| C5 |
3.8640 |
4.9376 |
2.5069 |
1.4736 |
|
1.3542 |
4.0929 |
2.7871 |
2.1958 |
1.0940 |
2.1396 |
2.1404 |
| C6 |
4.9603 |
6.1190 |
3.7398 |
2.4898 |
1.3542 |
| 4.9578 |
4.1341 |
2.7120 |
2.1243 |
1.0920 |
1.0892 |
| H7 |
1.1156 |
2.0766 |
2.1821 |
2.6194 |
4.0929 |
4.9578 |
| 3.1437 |
2.3271 |
4.6957 |
4.8434 |
6.0202 |
| H8 |
2.2154 |
2.7118 |
1.0921 |
2.1455 |
2.7871 |
4.1341 |
3.1437 |
| 3.1055 |
2.5686 |
4.7282 |
4.8650 |
| H9 |
2.6636 |
3.9196 |
2.1182 |
1.0981 |
2.1958 |
2.7120 |
2.3271 |
3.1055 |
| 3.1413 |
2.5179 |
3.7988 |
| H10 |
4.2202 |
5.1110 |
2.7387 |
2.1943 |
1.0940 |
2.1243 |
4.6957 |
2.5686 |
3.1413 |
| 3.1056 |
2.4778 |
| H11 |
5.0898 |
6.3204 |
4.1069 |
2.7535 |
2.1396 |
1.0920 |
4.8434 |
4.7282 |
2.5179 |
3.1056 |
| 1.8539 |
| H12 |
5.9515 |
7.0658 |
4.6435 |
3.4865 |
2.1404 |
1.0892 |
6.0202 |
4.8650 |
3.7988 |
2.4778 |
1.8539 |
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Maximum atom distance is 7.0658Å
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 |
124.889 |
|
C3 |
C4 |
C5 |
124.612 |
|
C4 |
C5 |
C6 |
123.341 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.463 |
|
O2 |
C1 |
H7 |
122.049 |
|
C3 |
C1 |
H7 |
113.062 |
|
C3 |
C4 |
H9 |
118.888 |
|
C4 |
C3 |
H8 |
121.976 |
|
C4 |
C5 |
H10 |
116.653 |
|
C5 |
C4 |
H9 |
116.501 |
|
C5 |
C6 |
H11 |
121.638 |
|
C5 |
C6 |
H12 |
121.949 |
|
C6 |
C5 |
H10 |
120.007 |
|
H11 |
C6 |
H12 |
116.413 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.