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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/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1113 |
-1.5829 |
0.0000 |
|
-0.9732 |
-1.6714 |
0.0000 |
| O2 |
-1.0995 |
-2.7921 |
0.0000 |
|
-2.0765 |
-2.1663 |
0.0000 |
| C3 |
0.0973 |
-0.7424 |
0.0000 |
|
-0.7151 |
-0.2221 |
0.0000 |
| C4 |
0.0000 |
0.5962 |
0.0000 |
|
0.5416 |
0.2493 |
0.0000 |
| C5 |
1.1382 |
1.5077 |
0.0000 |
|
0.8936 |
1.6644 |
0.0000 |
| C6 |
1.0055 |
2.8391 |
0.0000 |
|
2.1585 |
2.1006 |
0.0000 |
| H7 |
-2.0679 |
-1.0259 |
0.0000 |
|
-0.0671 |
-2.3074 |
0.0000 |
| H8 |
1.0543 |
-1.2520 |
0.0000 |
|
-1.5781 |
0.4342 |
0.0000 |
| H9 |
-0.9891 |
1.0491 |
0.0000 |
|
1.3666 |
-0.4598 |
0.0000 |
| H10 |
2.1264 |
1.0597 |
0.0000 |
|
0.0734 |
2.3747 |
0.0000 |
| H11 |
0.0275 |
3.3057 |
0.0000 |
|
2.9913 |
1.4073 |
0.0000 |
| H12 |
1.8662 |
3.4938 |
0.0000 |
|
2.3933 |
3.1562 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2092 |
1.4721 |
2.4462 |
3.8226 |
4.9026 |
1.1070 |
2.1907 |
2.6349 |
4.1793 |
5.0195 |
5.8855 |
| O2 |
1.2092 |
| 2.3735 |
3.5623 |
4.8472 |
6.0118 |
2.0143 |
2.6478 |
3.8428 |
5.0242 |
6.2010 |
6.9504 |
| C3 |
1.4721 |
2.3735 |
|
1.3422 |
2.4793 |
3.6949 |
2.1837 |
1.0842 |
2.0953 |
2.7139 |
4.0487 |
4.5907 |
| C4 |
2.4462 |
3.5623 |
1.3422 |
|
1.4582 |
2.4580 |
2.6282 |
2.1278 |
1.0879 |
2.1763 |
2.7095 |
3.4465 |
| C5 |
3.8226 |
4.8472 |
2.4793 |
1.4582 |
|
1.3380 |
4.0864 |
2.7610 |
2.1762 |
1.0850 |
2.1134 |
2.1153 |
| C6 |
4.9026 |
6.0118 |
3.6949 |
2.4580 |
1.3380 |
| 4.9380 |
4.0914 |
2.6800 |
2.1030 |
1.0836 |
1.0814 |
| H7 |
1.1070 |
2.0143 |
2.1837 |
2.6282 |
4.0864 |
4.9380 |
| 3.1304 |
2.3387 |
4.6843 |
4.8117 |
5.9921 |
| H8 |
2.1907 |
2.6478 |
1.0842 |
2.1278 |
2.7610 |
4.0914 |
3.1304 |
| 3.0775 |
2.5482 |
4.6719 |
4.8147 |
| H9 |
2.6349 |
3.8428 |
2.0953 |
1.0879 |
2.1762 |
2.6800 |
2.3387 |
3.0775 |
| 3.1156 |
2.4749 |
3.7589 |
| H10 |
4.1793 |
5.0242 |
2.7139 |
2.1763 |
1.0850 |
2.1030 |
4.6843 |
2.5482 |
3.1156 |
| 3.0740 |
2.4479 |
| H11 |
5.0195 |
6.2010 |
4.0487 |
2.7095 |
2.1134 |
1.0836 |
4.8117 |
4.6719 |
2.4749 |
3.0740 |
| 1.8484 |
| H12 |
5.8855 |
6.9504 |
4.5907 |
3.4465 |
2.1153 |
1.0814 |
5.9921 |
4.8147 |
3.7589 |
2.4479 |
1.8484 |
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Maximum atom distance is 6.9504Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
120.659 |
|
O2 |
C1 |
C3 |
124.255 |
|
C3 |
C4 |
C5 |
124.530 |
|
C4 |
C5 |
C6 |
122.994 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
117.151 |
|
O2 |
C1 |
H7 |
120.774 |
|
C3 |
C1 |
H7 |
114.971 |
|
C3 |
C4 |
H9 |
118.759 |
|
C4 |
C3 |
H8 |
122.190 |
|
C4 |
C5 |
H10 |
116.927 |
|
C5 |
C4 |
H9 |
116.711 |
|
C5 |
C6 |
H11 |
121.195 |
|
C5 |
C6 |
H12 |
121.562 |
|
C6 |
C5 |
H10 |
120.080 |
|
H11 |
C6 |
H12 |
117.243 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.