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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=FULL/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0793 |
-1.5886 |
0.0000 |
|
-1.0303 |
-1.6208 |
0.0000 |
| O2 |
-1.0659 |
-2.8028 |
0.0000 |
|
-2.1503 |
-2.0900 |
0.0000 |
| C3 |
0.1123 |
-0.7441 |
0.0000 |
|
-0.7276 |
-0.1919 |
0.0000 |
| C4 |
0.0000 |
0.5954 |
0.0000 |
|
0.5466 |
0.2361 |
0.0000 |
| C5 |
1.1111 |
1.5168 |
0.0000 |
|
0.9518 |
1.6215 |
0.0000 |
| C6 |
0.9562 |
2.8466 |
0.0000 |
|
2.2340 |
2.0067 |
0.0000 |
| H7 |
-2.0348 |
-1.0254 |
0.0000 |
|
-0.1344 |
-2.2747 |
0.0000 |
| H8 |
1.0760 |
-1.2393 |
0.0000 |
|
-1.5644 |
0.4963 |
0.0000 |
| H9 |
-0.9968 |
1.0306 |
0.0000 |
|
1.3414 |
-0.5064 |
0.0000 |
| H10 |
2.1070 |
1.0883 |
0.0000 |
|
0.1635 |
2.3658 |
0.0000 |
| H11 |
-0.0292 |
3.2940 |
0.0000 |
|
3.0355 |
1.2796 |
0.0000 |
| H12 |
1.8033 |
3.5167 |
0.0000 |
|
2.5132 |
3.0501 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2143 |
1.4605 |
2.4361 |
3.8002 |
4.8800 |
1.1091 |
2.1834 |
2.6204 |
4.1615 |
4.9942 |
5.8629 |
| O2 |
1.2143 |
| 2.3721 |
3.5615 |
4.8372 |
6.0004 |
2.0244 |
2.6518 |
3.8340 |
5.0208 |
6.1844 |
6.9404 |
| C3 |
1.4605 |
2.3721 |
|
1.3442 |
2.4717 |
3.6885 |
2.1655 |
1.0835 |
2.0927 |
2.7086 |
4.0406 |
4.5841 |
| C4 |
2.4361 |
3.5615 |
1.3442 |
|
1.4434 |
2.4459 |
2.6015 |
2.1270 |
1.0876 |
2.1639 |
2.6988 |
3.4331 |
| C5 |
3.8002 |
4.8372 |
2.4717 |
1.4434 |
|
1.3388 |
4.0447 |
2.7564 |
2.1632 |
1.0842 |
2.1115 |
2.1163 |
| C6 |
4.8800 |
6.0004 |
3.6885 |
2.4459 |
1.3388 |
| 4.8928 |
4.0877 |
2.6669 |
2.1015 |
1.0821 |
1.0801 |
| H7 |
1.1091 |
2.0244 |
2.1655 |
2.6015 |
4.0447 |
4.8928 |
| 3.1182 |
2.3032 |
4.6500 |
4.7624 |
5.9467 |
| H8 |
2.1834 |
2.6518 |
1.0835 |
2.1270 |
2.7564 |
4.0877 |
3.1182 |
| 3.0739 |
2.5457 |
4.6661 |
4.8113 |
| H9 |
2.6204 |
3.8340 |
2.0927 |
1.0876 |
2.1632 |
2.6669 |
2.3032 |
3.0739 |
| 3.1044 |
2.4616 |
3.7445 |
| H10 |
4.1615 |
5.0208 |
2.7086 |
2.1639 |
1.0842 |
2.1015 |
4.6500 |
2.5457 |
3.1044 |
| 3.0706 |
2.4474 |
| H11 |
4.9942 |
6.1844 |
4.0406 |
2.6988 |
2.1115 |
1.0821 |
4.7624 |
4.6661 |
2.4616 |
3.0706 |
| 1.8460 |
| H12 |
5.8629 |
6.9404 |
4.5841 |
3.4331 |
2.1163 |
1.0801 |
5.9467 |
4.8113 |
3.7445 |
2.4474 |
1.8460 |
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Maximum atom distance is 6.9404Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.530 |
|
O2 |
C1 |
C3 |
124.691 |
|
C3 |
C4 |
C5 |
124.875 |
|
C4 |
C5 |
C6 |
123.024 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.476 |
|
O2 |
C1 |
H7 |
121.145 |
|
C3 |
C1 |
H7 |
114.164 |
|
C3 |
C4 |
H9 |
118.378 |
|
C4 |
C3 |
H8 |
121.994 |
|
C4 |
C5 |
H10 |
117.048 |
|
C5 |
C4 |
H9 |
116.747 |
|
C5 |
C6 |
H11 |
121.066 |
|
C5 |
C6 |
H12 |
121.698 |
|
C6 |
C5 |
H10 |
119.927 |
|
H11 |
C6 |
H12 |
117.236 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.