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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
CID/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.1491 |
-1.5674 |
0.0000 |
|
-0.9595 |
-1.6901 |
0.0000 |
| O2 |
-1.1361 |
-2.8043 |
0.0000 |
|
-2.0933 |
-2.1847 |
0.0000 |
| C3 |
0.0657 |
-0.7386 |
0.0000 |
|
-0.7007 |
-0.2425 |
0.0000 |
| C4 |
0.0000 |
0.6064 |
0.0000 |
|
0.5532 |
0.2483 |
0.0000 |
| C5 |
1.1657 |
1.4970 |
0.0000 |
|
0.8885 |
1.6765 |
0.0000 |
| C6 |
1.0751 |
2.8361 |
0.0000 |
|
2.1473 |
2.1421 |
0.0000 |
| H7 |
-2.1068 |
-1.0262 |
0.0000 |
|
-0.0737 |
-2.3423 |
0.0000 |
| H8 |
1.0148 |
-1.2655 |
0.0000 |
|
-1.5701 |
0.4077 |
0.0000 |
| H9 |
-0.9771 |
1.0896 |
0.0000 |
|
1.3942 |
-0.4453 |
0.0000 |
| H10 |
2.1428 |
1.0207 |
0.0000 |
|
0.0539 |
2.3729 |
0.0000 |
| H11 |
0.1169 |
3.3459 |
0.0000 |
|
3.0047 |
1.4765 |
0.0000 |
| H12 |
1.9535 |
3.4689 |
0.0000 |
|
2.3650 |
3.2025 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2370 |
1.4706 |
2.4587 |
3.8404 |
4.9333 |
1.1001 |
2.1848 |
2.6626 |
4.1875 |
5.0737 |
5.9152 |
| O2 |
1.2370 |
| 2.3899 |
3.5949 |
4.8785 |
6.0584 |
2.0258 |
2.6446 |
3.8972 |
5.0381 |
6.2765 |
6.9928 |
| C3 |
1.4706 |
2.3899 |
|
1.3465 |
2.4916 |
3.7144 |
2.1914 |
1.0856 |
2.1047 |
2.7221 |
4.0848 |
4.6116 |
| C4 |
2.4587 |
3.5949 |
1.3465 |
|
1.4670 |
2.4754 |
2.6653 |
2.1293 |
1.0901 |
2.1825 |
2.7420 |
3.4656 |
| C5 |
3.8404 |
4.8785 |
2.4916 |
1.4670 |
|
1.3421 |
4.1323 |
2.7667 |
2.1812 |
1.0870 |
2.1257 |
2.1234 |
| C6 |
4.9333 |
6.0584 |
3.7144 |
2.4754 |
1.3421 |
| 5.0042 |
4.1021 |
2.6947 |
2.1061 |
1.0854 |
1.0826 |
| H7 |
1.1001 |
2.0258 |
2.1914 |
2.6653 |
4.1323 |
5.0042 |
| 3.1308 |
2.3986 |
4.7169 |
4.9051 |
6.0574 |
| H8 |
2.1848 |
2.6446 |
1.0856 |
2.1293 |
2.7667 |
4.1021 |
3.1308 |
| 3.0845 |
2.5494 |
4.6980 |
4.8266 |
| H9 |
2.6626 |
3.8972 |
2.1047 |
1.0901 |
2.1812 |
2.6947 |
2.3986 |
3.0845 |
| 3.1207 |
2.5075 |
3.7748 |
| H10 |
4.1875 |
5.0381 |
2.7221 |
2.1825 |
1.0870 |
2.1061 |
4.7169 |
2.5494 |
3.1207 |
| 3.0840 |
2.4555 |
| H11 |
5.0737 |
6.2765 |
4.0848 |
2.7420 |
2.1257 |
1.0854 |
4.9051 |
4.6980 |
2.5075 |
3.0840 |
| 1.8407 |
| H12 |
5.9152 |
6.9928 |
4.6116 |
3.4656 |
2.1234 |
1.0826 |
6.0574 |
4.8266 |
3.7748 |
2.4555 |
1.8407 |
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Maximum atom distance is 6.9928Å
between atoms O2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
121.510 |
|
O2 |
C1 |
C3 |
123.705 |
|
C3 |
C4 |
C5 |
124.586 |
|
C4 |
C5 |
C6 |
123.510 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.653 |
|
O2 |
C1 |
H7 |
120.069 |
|
C3 |
C1 |
H7 |
116.226 |
|
C3 |
C4 |
H9 |
119.114 |
|
C4 |
C3 |
H8 |
121.836 |
|
C4 |
C5 |
H10 |
116.632 |
|
C5 |
C4 |
H9 |
116.301 |
|
C5 |
C6 |
H11 |
121.886 |
|
C5 |
C6 |
H12 |
121.899 |
|
C6 |
C5 |
H10 |
119.859 |
|
H11 |
C6 |
H12 |
116.216 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.