|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1196 |
-1.6004 |
0.0000 |
|
-1.0166 |
-1.6678 |
0.0000 |
| O2 |
-1.1085 |
-2.8265 |
0.0000 |
|
-2.1441 |
-2.1496 |
0.0000 |
| C3 |
0.0955 |
-0.7524 |
0.0000 |
|
-0.7275 |
-0.2144 |
0.0000 |
| C4 |
0.0000 |
0.6070 |
0.0000 |
|
0.5560 |
0.2436 |
0.0000 |
| C5 |
1.1447 |
1.5205 |
0.0000 |
|
0.9333 |
1.6587 |
0.0000 |
| C6 |
1.0164 |
2.8728 |
0.0000 |
|
2.2235 |
2.0838 |
0.0000 |
| H7 |
-2.0842 |
-1.0195 |
0.0000 |
|
-0.0974 |
-2.3182 |
0.0000 |
| H8 |
1.0670 |
-1.2660 |
0.0000 |
|
-1.5878 |
0.4693 |
0.0000 |
| H9 |
-1.0024 |
1.0665 |
0.0000 |
|
1.3791 |
-0.4901 |
0.0000 |
| H10 |
2.1457 |
1.0658 |
0.0000 |
|
0.1151 |
2.3931 |
0.0000 |
| H11 |
0.0273 |
3.3496 |
0.0000 |
|
3.0571 |
1.3692 |
0.0000 |
| H12 |
1.8928 |
3.5306 |
0.0000 |
|
2.4743 |
3.1505 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2261 |
1.4818 |
2.4752 |
3.8559 |
4.9571 |
1.1260 |
2.2121 |
2.6695 |
4.2156 |
5.0811 |
5.9500 |
| O2 |
1.2261 |
| 2.3983 |
3.6081 |
4.8963 |
6.0826 |
2.0536 |
2.6774 |
3.8944 |
5.0735 |
6.2796 |
7.0300 |
| C3 |
1.4818 |
2.3983 |
|
1.3628 |
2.5034 |
3.7403 |
2.1961 |
1.0989 |
2.1245 |
2.7403 |
4.1025 |
4.6448 |
| C4 |
2.4752 |
3.6081 |
1.3628 |
|
1.4645 |
2.4833 |
2.6438 |
2.1556 |
1.1026 |
2.1942 |
2.7427 |
3.4828 |
| C5 |
3.8559 |
4.8963 |
2.5034 |
1.4645 |
|
1.3584 |
4.1083 |
2.7876 |
2.1946 |
1.0994 |
2.1434 |
2.1448 |
| C6 |
4.9571 |
6.0826 |
3.7403 |
2.4833 |
1.3584 |
| 4.9763 |
4.1391 |
2.7089 |
2.1309 |
1.0980 |
1.0958 |
| H7 |
1.1260 |
2.0536 |
2.1961 |
2.6438 |
4.1083 |
4.9763 |
| 3.1609 |
2.3499 |
4.7160 |
4.8526 |
6.0432 |
| H8 |
2.2121 |
2.6774 |
1.0989 |
2.1556 |
2.7876 |
4.1391 |
3.1609 |
| 3.1181 |
2.5692 |
4.7312 |
4.8672 |
| H9 |
2.6695 |
3.8944 |
2.1245 |
1.1026 |
2.1946 |
2.7089 |
2.3499 |
3.1181 |
| 3.1481 |
2.5045 |
3.8018 |
| H10 |
4.2156 |
5.0735 |
2.7403 |
2.1942 |
1.0994 |
2.1309 |
4.7160 |
2.5692 |
3.1481 |
| 3.1150 |
2.4778 |
| H11 |
5.0811 |
6.2796 |
4.1025 |
2.7427 |
2.1434 |
1.0980 |
4.8526 |
4.7312 |
2.5045 |
3.1150 |
| 1.8743 |
| H12 |
5.9500 |
7.0300 |
4.6448 |
3.4828 |
2.1448 |
1.0958 |
6.0432 |
4.8672 |
3.8018 |
2.4778 |
1.8743 |
|
Maximum atom distance is 7.0300Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.890 |
|
O2 |
C1 |
C3 |
124.392 |
|
C3 |
C4 |
C5 |
124.570 |
|
C4 |
C5 |
C6 |
123.168 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.227 |
|
O2 |
C1 |
H7 |
121.575 |
|
C3 |
C1 |
H7 |
114.032 |
|
C3 |
C4 |
H9 |
118.646 |
|
C4 |
C3 |
H8 |
121.883 |
|
C4 |
C5 |
H10 |
116.977 |
|
C5 |
C4 |
H9 |
116.784 |
|
C5 |
C6 |
H11 |
121.157 |
|
C5 |
C6 |
H12 |
121.468 |
|
C6 |
C5 |
H10 |
119.855 |
|
H11 |
C6 |
H12 |
117.375 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.