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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
QCISD/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1287 |
-1.5893 |
0.0000 |
|
-0.9988 |
-1.6740 |
0.0000 |
| O2 |
-1.1128 |
-2.8017 |
0.0000 |
|
-2.1145 |
-2.1486 |
0.0000 |
| C3 |
0.0866 |
-0.7438 |
0.0000 |
|
-0.7155 |
-0.2209 |
0.0000 |
| C4 |
0.0000 |
0.6021 |
0.0000 |
|
0.5509 |
0.2429 |
0.0000 |
| C5 |
1.1509 |
1.5090 |
0.0000 |
|
0.9164 |
1.6619 |
0.0000 |
| C6 |
1.0312 |
2.8485 |
0.0000 |
|
2.1903 |
2.0928 |
0.0000 |
| H7 |
-2.0928 |
-1.0326 |
0.0000 |
|
-0.1005 |
-2.3315 |
0.0000 |
| H8 |
1.0443 |
-1.2648 |
0.0000 |
|
-1.5786 |
0.4452 |
0.0000 |
| H9 |
-0.9894 |
1.0681 |
0.0000 |
|
1.3765 |
-0.4744 |
0.0000 |
| H10 |
2.1412 |
1.0513 |
0.0000 |
|
0.0980 |
2.3834 |
0.0000 |
| H11 |
0.0565 |
3.3345 |
0.0000 |
|
3.0282 |
1.3971 |
0.0000 |
| H12 |
1.9029 |
3.4980 |
0.0000 |
|
2.4330 |
3.1525 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2125 |
1.4805 |
2.4650 |
3.8466 |
4.9356 |
1.1132 |
2.1971 |
2.6611 |
4.2030 |
5.0644 |
5.9222 |
| O2 |
1.2125 |
| 2.3819 |
3.5810 |
4.8689 |
6.0433 |
2.0223 |
2.6486 |
3.8718 |
5.0432 |
6.2466 |
6.9843 |
| C3 |
1.4805 |
2.3819 |
|
1.3486 |
2.4915 |
3.7144 |
2.1984 |
1.0902 |
2.1073 |
2.7283 |
4.0783 |
4.6143 |
| C4 |
2.4650 |
3.5810 |
1.3486 |
|
1.4653 |
2.4719 |
2.6555 |
2.1390 |
1.0937 |
2.1879 |
2.7330 |
3.4652 |
| C5 |
3.8466 |
4.8689 |
2.4915 |
1.4653 |
|
1.3449 |
4.1208 |
2.7758 |
2.1853 |
1.0910 |
2.1284 |
2.1265 |
| C6 |
4.9356 |
6.0433 |
3.7144 |
2.4719 |
1.3449 |
| 4.9822 |
4.1133 |
2.6931 |
2.1124 |
1.0891 |
1.0870 |
| H7 |
1.1132 |
2.0223 |
2.1984 |
2.6555 |
4.1208 |
4.9822 |
| 3.1456 |
2.3729 |
4.7191 |
4.8673 |
6.0409 |
| H8 |
2.1971 |
2.6486 |
1.0902 |
2.1390 |
2.7758 |
4.1133 |
3.1456 |
| 3.0949 |
2.5627 |
4.7041 |
4.8396 |
| H9 |
2.6611 |
3.8718 |
2.1073 |
1.0937 |
2.1853 |
2.6931 |
2.3729 |
3.0949 |
| 3.1307 |
2.4960 |
3.7775 |
| H10 |
4.2030 |
5.0432 |
2.7283 |
2.1879 |
1.0910 |
2.1124 |
4.7191 |
2.5627 |
3.1307 |
| 3.0918 |
2.4584 |
| H11 |
5.0644 |
6.2466 |
4.0783 |
2.7330 |
2.1284 |
1.0891 |
4.8673 |
4.7041 |
2.4960 |
3.0918 |
| 1.8536 |
| H12 |
5.9222 |
6.9843 |
4.6143 |
3.4652 |
2.1265 |
1.0870 |
6.0409 |
4.8396 |
3.7775 |
2.4584 |
1.8536 |
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Maximum atom distance is 6.9843Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.148 |
|
O2 |
C1 |
C3 |
124.076 |
|
C3 |
C4 |
C5 |
124.558 |
|
C4 |
C5 |
C6 |
123.133 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.624 |
|
O2 |
C1 |
H7 |
120.758 |
|
C3 |
C1 |
H7 |
115.166 |
|
C3 |
C4 |
H9 |
118.904 |
|
C4 |
C3 |
H8 |
122.228 |
|
C4 |
C5 |
H10 |
116.956 |
|
C5 |
C4 |
H9 |
116.538 |
|
C5 |
C6 |
H11 |
121.604 |
|
C5 |
C6 |
H12 |
121.587 |
|
C6 |
C5 |
H10 |
119.911 |
|
H11 |
C6 |
H12 |
116.809 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.