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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
B3LYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0915 |
-1.5897 |
0.0000 |
|
-1.0198 |
-1.6365 |
0.0000 |
| O2 |
-1.0896 |
-2.8253 |
0.0000 |
|
-2.1530 |
-2.1294 |
0.0000 |
| C3 |
0.1052 |
-0.7425 |
0.0000 |
|
-0.7226 |
-0.2008 |
0.0000 |
| C4 |
0.0000 |
0.6004 |
0.0000 |
|
0.5502 |
0.2403 |
0.0000 |
| C5 |
1.1225 |
1.5221 |
0.0000 |
|
0.9455 |
1.6379 |
0.0000 |
| C6 |
0.9835 |
2.8560 |
0.0000 |
|
2.2235 |
2.0445 |
0.0000 |
| H7 |
-2.0340 |
-1.0021 |
0.0000 |
|
-0.1042 |
-2.2650 |
0.0000 |
| H8 |
1.0679 |
-1.2438 |
0.0000 |
|
-1.5673 |
0.4807 |
0.0000 |
| H9 |
-0.9950 |
1.0471 |
0.0000 |
|
1.3578 |
-0.4927 |
0.0000 |
| H10 |
2.1159 |
1.0797 |
0.0000 |
|
0.1424 |
2.3712 |
0.0000 |
| H11 |
0.0032 |
3.3238 |
0.0000 |
|
3.0447 |
1.3334 |
0.0000 |
| H12 |
1.8399 |
3.5206 |
0.0000 |
|
2.4898 |
3.0953 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2357 |
1.4661 |
2.4469 |
3.8190 |
4.9061 |
1.1106 |
2.1869 |
2.6385 |
4.1728 |
5.0340 |
5.8913 |
| O2 |
1.2357 |
| 2.4011 |
3.5948 |
4.8778 |
6.0478 |
2.0533 |
2.6750 |
3.8736 |
5.0521 |
6.2455 |
6.9895 |
| C3 |
1.4661 |
2.4011 |
|
1.3470 |
2.4826 |
3.7042 |
2.1548 |
1.0854 |
2.1008 |
2.7136 |
4.0677 |
4.6026 |
| C4 |
2.4469 |
3.5948 |
1.3470 |
|
1.4524 |
2.4607 |
2.5894 |
2.1310 |
1.0907 |
2.1695 |
2.7235 |
3.4515 |
| C5 |
3.8190 |
4.8778 |
2.4826 |
1.4524 |
|
1.3412 |
4.0417 |
2.7664 |
2.1702 |
1.0874 |
2.1212 |
2.1234 |
| C6 |
4.9061 |
6.0478 |
3.7042 |
2.4607 |
1.3412 |
| 4.8980 |
4.1007 |
2.6808 |
2.1066 |
1.0863 |
1.0840 |
| H7 |
1.1106 |
2.0533 |
2.1548 |
2.5894 |
4.0417 |
4.8980 |
| 3.1112 |
2.2976 |
4.6428 |
4.7816 |
5.9550 |
| H8 |
2.1869 |
2.6750 |
1.0854 |
2.1310 |
2.7664 |
4.1007 |
3.1112 |
| 3.0828 |
2.5489 |
4.6901 |
4.8265 |
| H9 |
2.6385 |
3.8736 |
2.1008 |
1.0907 |
2.1702 |
2.6808 |
2.2976 |
3.0828 |
| 3.1111 |
2.4860 |
3.7623 |
| H10 |
4.1728 |
5.0521 |
2.7136 |
2.1695 |
1.0874 |
2.1066 |
4.6428 |
2.5489 |
3.1111 |
| 3.0822 |
2.4565 |
| H11 |
5.0340 |
6.2455 |
4.0677 |
2.7235 |
2.1212 |
1.0863 |
4.7816 |
4.6901 |
2.4860 |
3.0822 |
| 1.8472 |
| H12 |
5.8913 |
6.9895 |
4.6026 |
3.4515 |
2.1234 |
1.0840 |
5.9550 |
4.8265 |
3.7623 |
2.4565 |
1.8472 |
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Maximum atom distance is 6.9895Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.816 |
|
O2 |
C1 |
C3 |
125.207 |
|
C3 |
C4 |
C5 |
124.911 |
|
C4 |
C5 |
C6 |
123.441 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.201 |
|
O2 |
C1 |
H7 |
122.026 |
|
C3 |
C1 |
H7 |
112.768 |
|
C3 |
C4 |
H9 |
118.657 |
|
C4 |
C3 |
H8 |
121.983 |
|
C4 |
C5 |
H10 |
116.605 |
|
C5 |
C4 |
H9 |
116.432 |
|
C5 |
C6 |
H11 |
121.459 |
|
C5 |
C6 |
H12 |
121.866 |
|
C6 |
C5 |
H10 |
119.953 |
|
H11 |
C6 |
H12 |
116.676 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.