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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/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1139 |
-1.5888 |
0.0000 |
|
-0.9787 |
-1.6754 |
0.0000 |
| O2 |
-1.1069 |
-2.8203 |
0.0000 |
|
-2.1008 |
-2.1831 |
0.0000 |
| C3 |
0.0987 |
-0.7525 |
0.0000 |
|
-0.7250 |
-0.2244 |
0.0000 |
| C4 |
0.0000 |
0.6076 |
0.0000 |
|
0.5521 |
0.2536 |
0.0000 |
| C5 |
1.1431 |
1.5135 |
0.0000 |
|
0.8982 |
1.6705 |
0.0000 |
| C6 |
1.0091 |
2.8648 |
0.0000 |
|
2.1820 |
2.1129 |
0.0000 |
| H7 |
-2.0784 |
-1.0243 |
0.0000 |
|
-0.0632 |
-2.3163 |
0.0000 |
| H8 |
1.0688 |
-1.2617 |
0.0000 |
|
-1.5927 |
0.4445 |
0.0000 |
| H9 |
-1.0014 |
1.0612 |
0.0000 |
|
1.3823 |
-0.4670 |
0.0000 |
| H10 |
2.1433 |
1.0649 |
0.0000 |
|
0.0730 |
2.3921 |
0.0000 |
| H11 |
0.0193 |
3.3313 |
0.0000 |
|
3.0192 |
1.4081 |
0.0000 |
| H12 |
1.8812 |
3.5226 |
0.0000 |
|
2.4157 |
3.1799 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2316 |
1.4731 |
2.4627 |
3.8364 |
4.9337 |
1.1176 |
2.2070 |
2.6524 |
4.2013 |
5.0489 |
5.9242 |
| O2 |
1.2316 |
| 2.3936 |
3.6022 |
4.8830 |
6.0661 |
2.0420 |
2.6763 |
3.8829 |
5.0654 |
6.2539 |
7.0114 |
| C3 |
1.4731 |
2.3936 |
|
1.3636 |
2.4950 |
3.7301 |
2.1941 |
1.0956 |
2.1212 |
2.7355 |
4.0846 |
4.6317 |
| C4 |
2.4627 |
3.6022 |
1.3636 |
|
1.4585 |
2.4725 |
2.6425 |
2.1533 |
1.0993 |
2.1915 |
2.7238 |
3.4693 |
| C5 |
3.8364 |
4.8830 |
2.4950 |
1.4585 |
|
1.3579 |
4.1010 |
2.7762 |
2.1916 |
1.0962 |
2.1371 |
2.1403 |
| C6 |
4.9337 |
6.0661 |
3.7301 |
2.4725 |
1.3579 |
| 4.9657 |
4.1270 |
2.7010 |
2.1274 |
1.0943 |
1.0923 |
| H7 |
1.1176 |
2.0420 |
2.1941 |
2.6425 |
4.1010 |
4.9657 |
| 3.1561 |
2.3472 |
4.7104 |
4.8344 |
6.0293 |
| H8 |
2.2070 |
2.6763 |
1.0956 |
2.1533 |
2.7762 |
4.1270 |
3.1561 |
| 3.1115 |
2.5628 |
4.7114 |
4.8527 |
| H9 |
2.6524 |
3.8829 |
2.1212 |
1.0993 |
2.1916 |
2.7010 |
2.3472 |
3.1115 |
| 3.1447 |
2.4890 |
3.7905 |
| H10 |
4.2013 |
5.0654 |
2.7355 |
2.1915 |
1.0962 |
2.1274 |
4.7104 |
2.5628 |
3.1447 |
| 3.1061 |
2.4716 |
| H11 |
5.0489 |
6.2539 |
4.0846 |
2.7238 |
2.1371 |
1.0943 |
4.8344 |
4.7114 |
2.4890 |
3.1061 |
| 1.8717 |
| H12 |
5.9242 |
7.0114 |
4.6317 |
3.4693 |
2.1403 |
1.0923 |
6.0293 |
4.8527 |
3.7905 |
2.4716 |
1.8717 |
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Maximum atom distance is 7.0114Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.440 |
|
O2 |
C1 |
C3 |
124.264 |
|
C3 |
C4 |
C5 |
124.246 |
|
C4 |
C5 |
C6 |
122.739 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.709 |
|
O2 |
C1 |
H7 |
120.666 |
|
C3 |
C1 |
H7 |
115.070 |
|
C3 |
C4 |
H9 |
118.522 |
|
C4 |
C3 |
H8 |
121.851 |
|
C4 |
C5 |
H10 |
117.446 |
|
C5 |
C4 |
H9 |
117.232 |
|
C5 |
C6 |
H11 |
120.893 |
|
C5 |
C6 |
H12 |
121.365 |
|
C6 |
C5 |
H10 |
119.816 |
|
H11 |
C6 |
H12 |
117.741 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.