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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 C5H10O (Pentanal)
1A' C1
1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8522 |
-2.0745 |
0.0000 |
|
-1.4106 |
1.7435 |
0.0000 |
| C2 |
-0.3389 |
-1.1346 |
0.0000 |
|
-1.1580 |
0.2474 |
0.0000 |
| C3 |
0.0000 |
0.3629 |
0.0000 |
|
0.3184 |
-0.1742 |
0.0000 |
| C4 |
-1.2487 |
1.2661 |
0.0000 |
|
0.5111 |
-1.7032 |
0.0000 |
| C5 |
-0.9090 |
2.7676 |
0.0000 |
|
1.9914 |
-2.1262 |
0.0000 |
| O6 |
2.0190 |
-1.7321 |
0.0000 |
|
-0.5501 |
2.6027 |
0.0000 |
| H7 |
0.5798 |
-3.1613 |
0.0000 |
|
-2.4948 |
2.0263 |
0.0000 |
| H8 |
-0.9589 |
-1.4083 |
0.8721 |
|
-1.6958 |
-0.1651 |
0.8721 |
| H9 |
-0.9589 |
-1.4083 |
-0.8721 |
|
-1.6958 |
-0.1651 |
-0.8721 |
| H10 |
0.6236 |
0.5901 |
-0.8757 |
|
0.8170 |
0.2637 |
-0.8757 |
| H11 |
0.6236 |
0.5901 |
0.8757 |
|
0.8170 |
0.2637 |
0.8757 |
| H12 |
-1.8681 |
1.0319 |
0.8793 |
|
0.0083 |
-2.1342 |
0.8793 |
| H13 |
-1.8681 |
1.0319 |
-0.8793 |
|
0.0083 |
-2.1342 |
-0.8793 |
| H14 |
-1.8175 |
3.3829 |
0.0000 |
|
2.0949 |
-3.2184 |
0.0000 |
| H15 |
-0.3205 |
3.0413 |
-0.8857 |
|
2.5140 |
-1.7413 |
-0.8857 |
| H16 |
-0.3205 |
3.0413 |
0.8857 |
|
2.5140 |
-1.7413 |
0.8857 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5173 |
2.5821 |
3.9463 |
5.1525 |
1.2161 |
1.1204 |
2.1177 |
2.1177 |
2.8142 |
2.8142 |
4.2218 |
4.2218 |
6.0754 |
5.3227 |
5.3227 |
| C2 |
1.5173 |
|
1.5355 |
2.5673 |
3.9437 |
2.4325 |
2.2251 |
1.1045 |
1.1045 |
2.1606 |
2.1606 |
2.7939 |
2.7939 |
4.7533 |
4.2689 |
4.2689 |
| C3 |
2.5821 |
1.5355 |
|
1.5411 |
2.5708 |
2.9096 |
3.5716 |
2.1949 |
2.1949 |
1.0988 |
1.0988 |
2.1704 |
2.1704 |
3.5247 |
2.8391 |
2.8391 |
| C4 |
3.9463 |
2.5673 |
1.5411 |
|
1.5394 |
4.4348 |
4.7901 |
2.8279 |
2.8279 |
2.1747 |
2.1747 |
1.1008 |
1.1008 |
2.1919 |
2.1903 |
2.1903 |
| C5 |
5.1525 |
3.9437 |
2.5708 |
1.5394 |
| 5.3685 |
6.1130 |
4.2663 |
4.2663 |
2.8031 |
2.8031 |
2.1693 |
2.1693 |
1.0972 |
1.0981 |
1.0981 |
| O6 |
1.2161 |
2.4325 |
2.9096 |
4.4348 |
5.3685 |
| 2.0283 |
3.1199 |
3.1199 |
2.8473 |
2.8473 |
4.8501 |
4.8501 |
6.3939 |
5.3892 |
5.3892 |
| H7 |
1.1204 |
2.2251 |
3.5716 |
4.7901 |
6.1130 |
2.0283 |
| 2.4902 |
2.4902 |
3.8525 |
3.8525 |
4.9344 |
4.9344 |
6.9694 |
6.3298 |
6.3298 |
| H8 |
2.1177 |
1.1045 |
2.1949 |
2.8279 |
4.2663 |
3.1199 |
2.4902 |
| 1.7443 |
3.0908 |
2.5491 |
2.6041 |
3.1383 |
4.9450 |
4.8266 |
4.4952 |
| H9 |
2.1177 |
1.1045 |
2.1949 |
2.8279 |
4.2663 |
3.1199 |
2.4902 |
1.7443 |
| 2.5491 |
3.0908 |
3.1383 |
2.6041 |
4.9450 |
4.4952 |
4.8266 |
| H10 |
2.8142 |
2.1606 |
1.0988 |
2.1747 |
2.8031 |
2.8473 |
3.8525 |
3.0908 |
2.5491 |
| 1.7515 |
3.0796 |
2.5306 |
3.8112 |
2.6267 |
3.1626 |
| H11 |
2.8142 |
2.1606 |
1.0988 |
2.1747 |
2.8031 |
2.8473 |
3.8525 |
2.5491 |
3.0908 |
1.7515 |
| 2.5306 |
3.0796 |
3.8112 |
3.1626 |
2.6267 |
| H12 |
4.2218 |
2.7939 |
2.1704 |
1.1008 |
2.1693 |
4.8501 |
4.9344 |
2.6041 |
3.1383 |
3.0796 |
2.5306 |
| 1.7586 |
2.5105 |
3.0900 |
2.5363 |
| H13 |
4.2218 |
2.7939 |
2.1704 |
1.1008 |
2.1693 |
4.8501 |
4.9344 |
3.1383 |
2.6041 |
2.5306 |
3.0796 |
1.7586 |
| 2.5105 |
2.5363 |
3.0900 |
| H14 |
6.0754 |
4.7533 |
3.5247 |
2.1919 |
1.0972 |
6.3939 |
6.9694 |
4.9450 |
4.9450 |
3.8112 |
3.8112 |
2.5105 |
2.5105 |
| 1.7726 |
1.7726 |
| H15 |
5.3227 |
4.2689 |
2.8391 |
2.1903 |
1.0981 |
5.3892 |
6.3298 |
4.8266 |
4.4952 |
2.6267 |
3.1626 |
3.0900 |
2.5363 |
1.7726 |
| 1.7714 |
| H16 |
5.3227 |
4.2689 |
2.8391 |
2.1903 |
1.0981 |
5.3892 |
6.3298 |
4.4952 |
4.8266 |
3.1626 |
2.6267 |
2.5363 |
3.0900 |
1.7726 |
1.7714 |
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Maximum atom distance is 6.9694Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
115.524 |
|
C2 |
C1 |
O6 |
125.370 |
|
C2 |
C3 |
C4 |
113.126 |
|
C3 |
C4 |
C5 |
113.132 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
106.691 |
|
C1 |
C2 |
H9 |
106.691 |
|
C2 |
C1 |
H7 |
114.204 |
|
C2 |
C3 |
H10 |
109.082 |
|
C2 |
C3 |
H11 |
109.082 |
|
C3 |
C2 |
H8 |
111.441 |
|
C3 |
C2 |
H9 |
111.441 |
|
C3 |
C4 |
H12 |
109.348 |
|
C3 |
C4 |
H13 |
109.348 |
|
C4 |
C3 |
H10 |
109.795 |
|
C4 |
C3 |
H11 |
109.795 |
|
C4 |
C5 |
H14 |
111.363 |
|
C4 |
C5 |
H15 |
111.183 |
|
C4 |
C5 |
H16 |
111.183 |
|
C5 |
C4 |
H12 |
109.368 |
|
C5 |
C4 |
H13 |
109.368 |
|
O6 |
C1 |
H7 |
120.427 |
|
H8 |
C2 |
H9 |
104.301 |
|
H10 |
C3 |
H11 |
105.688 |
|
H12 |
C4 |
H13 |
106.031 |
|
H14 |
C5 |
H15 |
107.700 |
|
H14 |
C5 |
H16 |
107.700 |
|
H15 |
C5 |
H16 |
107.528 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.