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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/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1105 |
-1.5880 |
0.0000 |
|
-0.9925 |
-1.6643 |
0.0000 |
| O2 |
-1.0966 |
-2.7963 |
0.0000 |
|
-2.1002 |
-2.1473 |
0.0000 |
| C3 |
0.0976 |
-0.7422 |
0.0000 |
|
-0.7169 |
-0.2155 |
0.0000 |
| C4 |
0.0000 |
0.5961 |
0.0000 |
|
0.5437 |
0.2446 |
0.0000 |
| C5 |
1.1368 |
1.5116 |
0.0000 |
|
0.9121 |
1.6569 |
0.0000 |
| C6 |
1.0029 |
2.8430 |
0.0000 |
|
2.1812 |
2.0810 |
0.0000 |
| H7 |
-2.0665 |
-1.0266 |
0.0000 |
|
-0.0883 |
-2.3058 |
0.0000 |
| H8 |
1.0547 |
-1.2531 |
0.0000 |
|
-1.5755 |
0.4478 |
0.0000 |
| H9 |
-0.9891 |
1.0511 |
0.0000 |
|
1.3644 |
-0.4708 |
0.0000 |
| H10 |
2.1256 |
1.0625 |
0.0000 |
|
0.0969 |
2.3744 |
0.0000 |
| H11 |
0.0250 |
3.3120 |
0.0000 |
|
3.0101 |
1.3817 |
0.0000 |
| H12 |
1.8623 |
3.5013 |
0.0000 |
|
2.4289 |
3.1348 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2084 |
1.4747 |
2.4502 |
3.8285 |
4.9091 |
1.1086 |
2.1910 |
2.6419 |
4.1830 |
5.0298 |
5.8939 |
| O2 |
1.2084 |
| 2.3760 |
3.5653 |
4.8524 |
6.0174 |
2.0181 |
2.6476 |
3.8489 |
5.0272 |
6.2104 |
6.9580 |
| C3 |
1.4747 |
2.3760 |
|
1.3419 |
2.4818 |
3.6977 |
2.1827 |
1.0850 |
2.0968 |
2.7148 |
4.0548 |
4.5958 |
| C4 |
2.4502 |
3.5653 |
1.3419 |
|
1.4596 |
2.4605 |
2.6275 |
2.1289 |
1.0887 |
2.1762 |
2.7160 |
3.4508 |
| C5 |
3.8285 |
4.8524 |
2.4818 |
1.4596 |
|
1.3381 |
4.0870 |
2.7659 |
2.1752 |
1.0860 |
2.1160 |
2.1178 |
| C6 |
4.9091 |
6.0174 |
3.6977 |
2.4605 |
1.3381 |
| 4.9391 |
4.0963 |
2.6793 |
2.1049 |
1.0845 |
1.0825 |
| H7 |
1.1086 |
2.0181 |
2.1827 |
2.6275 |
4.0870 |
4.9391 |
| 3.1295 |
2.3404 |
4.6838 |
4.8164 |
5.9947 |
| H8 |
2.1910 |
2.6476 |
1.0850 |
2.1289 |
2.7659 |
4.0963 |
3.1295 |
| 3.0800 |
2.5512 |
4.6798 |
4.8224 |
| H9 |
2.6419 |
3.8489 |
2.0968 |
1.0887 |
2.1752 |
2.6793 |
2.3404 |
3.0800 |
| 3.1147 |
2.4779 |
3.7595 |
| H10 |
4.1830 |
5.0272 |
2.7148 |
2.1762 |
1.0860 |
2.1049 |
4.6838 |
2.5512 |
3.1147 |
| 3.0778 |
2.4529 |
| H11 |
5.0298 |
6.2104 |
4.0548 |
2.7160 |
2.1160 |
1.0845 |
4.8164 |
4.6798 |
2.4779 |
3.0778 |
| 1.8470 |
| H12 |
5.8939 |
6.9580 |
4.5958 |
3.4508 |
2.1178 |
1.0825 |
5.9947 |
4.8224 |
3.7595 |
2.4529 |
1.8470 |
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Maximum atom distance is 6.9580Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.826 |
|
O2 |
C1 |
C3 |
124.333 |
|
C3 |
C4 |
C5 |
124.673 |
|
C4 |
C5 |
C6 |
123.099 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.915 |
|
O2 |
C1 |
H7 |
121.084 |
|
C3 |
C1 |
H7 |
114.582 |
|
C3 |
C4 |
H9 |
118.872 |
|
C4 |
C3 |
H8 |
122.260 |
|
C4 |
C5 |
H10 |
116.732 |
|
C5 |
C4 |
H9 |
116.455 |
|
C5 |
C6 |
H11 |
121.369 |
|
C5 |
C6 |
H12 |
121.710 |
|
C6 |
C5 |
H10 |
120.169 |
|
H11 |
C6 |
H12 |
116.921 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.