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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
B2PLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0959 |
-1.5885 |
0.0000 |
|
-1.0193 |
-1.6386 |
0.0000 |
| O2 |
-1.0944 |
-2.8307 |
0.0000 |
|
-2.1591 |
-2.1329 |
0.0000 |
| C3 |
0.1056 |
-0.7428 |
0.0000 |
|
-0.7232 |
-0.1995 |
0.0000 |
| C4 |
0.0000 |
0.6010 |
0.0000 |
|
0.5511 |
0.2398 |
0.0000 |
| C5 |
1.1273 |
1.5234 |
0.0000 |
|
0.9471 |
1.6415 |
0.0000 |
| C6 |
0.9874 |
2.8591 |
0.0000 |
|
2.2277 |
2.0461 |
0.0000 |
| H7 |
-2.0367 |
-1.0036 |
0.0000 |
|
-0.1077 |
-2.2680 |
0.0000 |
| H8 |
1.0680 |
-1.2428 |
0.0000 |
|
-1.5657 |
0.4835 |
0.0000 |
| H9 |
-0.9941 |
1.0484 |
0.0000 |
|
1.3580 |
-0.4932 |
0.0000 |
| H10 |
2.1198 |
1.0815 |
0.0000 |
|
0.1460 |
2.3752 |
0.0000 |
| H11 |
0.0081 |
3.3263 |
0.0000 |
|
3.0469 |
1.3345 |
0.0000 |
| H12 |
1.8428 |
3.5228 |
0.0000 |
|
2.4951 |
3.0952 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2423 |
1.4693 |
2.4484 |
3.8244 |
4.9113 |
1.1078 |
2.1913 |
2.6389 |
4.1796 |
5.0372 |
5.8958 |
| O2 |
1.2423 |
| 2.4083 |
3.6020 |
4.8881 |
6.0587 |
2.0559 |
2.6828 |
3.8805 |
5.0632 |
6.2550 |
6.9995 |
| C3 |
1.4693 |
2.4083 |
|
1.3479 |
2.4858 |
3.7082 |
2.1582 |
1.0845 |
2.1018 |
2.7175 |
4.0702 |
4.6057 |
| C4 |
2.4484 |
3.6020 |
1.3479 |
|
1.4566 |
2.4646 |
2.5928 |
2.1308 |
1.0901 |
2.1736 |
2.7254 |
3.4544 |
| C5 |
3.8244 |
4.8881 |
2.4858 |
1.4566 |
|
1.3430 |
4.0492 |
2.7668 |
2.1739 |
1.0864 |
2.1221 |
2.1236 |
| C6 |
4.9113 |
6.0587 |
3.7082 |
2.4646 |
1.3430 |
| 4.9057 |
4.1027 |
2.6842 |
2.1076 |
1.0851 |
1.0826 |
| H7 |
1.1078 |
2.0559 |
2.1582 |
2.5928 |
4.0492 |
4.9057 |
| 3.1139 |
2.3017 |
4.6502 |
4.7885 |
5.9614 |
| H8 |
2.1913 |
2.6828 |
1.0845 |
2.1308 |
2.7668 |
4.1027 |
3.1139 |
| 3.0825 |
2.5512 |
4.6904 |
4.8282 |
| H9 |
2.6389 |
3.8805 |
2.1018 |
1.0901 |
2.1739 |
2.6842 |
2.3017 |
3.0825 |
| 3.1140 |
2.4886 |
3.7643 |
| H10 |
4.1796 |
5.0632 |
2.7175 |
2.1736 |
1.0864 |
2.1076 |
4.6502 |
2.5512 |
3.1140 |
| 3.0819 |
2.4569 |
| H11 |
5.0372 |
6.2550 |
4.0702 |
2.7254 |
2.1221 |
1.0851 |
4.7885 |
4.6904 |
2.4886 |
3.0819 |
| 1.8451 |
| H12 |
5.8958 |
6.9995 |
4.6057 |
3.4544 |
2.1236 |
1.0826 |
5.9614 |
4.8282 |
3.7643 |
2.4569 |
1.8451 |
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Maximum atom distance is 6.9995Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.645 |
|
O2 |
C1 |
C3 |
125.069 |
|
C3 |
C4 |
C5 |
124.796 |
|
C4 |
C5 |
C6 |
123.315 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.402 |
|
O2 |
C1 |
H7 |
121.939 |
|
C3 |
C1 |
H7 |
112.992 |
|
C3 |
C4 |
H9 |
118.730 |
|
C4 |
C3 |
H8 |
121.953 |
|
C4 |
C5 |
H10 |
116.709 |
|
C5 |
C4 |
H9 |
116.474 |
|
C5 |
C6 |
H11 |
121.481 |
|
C5 |
C6 |
H12 |
121.833 |
|
C6 |
C5 |
H10 |
119.976 |
|
H11 |
C6 |
H12 |
116.685 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.