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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
QCISD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8113 |
-2.0656 |
0.0000 |
|
-1.4612 |
1.6702 |
0.0000 |
| C2 |
-0.3785 |
-1.1339 |
0.0000 |
|
-1.1810 |
0.1853 |
0.0000 |
| C3 |
0.0000 |
0.3431 |
0.0000 |
|
0.3047 |
-0.1578 |
0.0000 |
| C4 |
-1.2191 |
1.2656 |
0.0000 |
|
0.5633 |
-1.6646 |
0.0000 |
| C5 |
-0.8358 |
2.7448 |
0.0000 |
|
2.0532 |
-2.0043 |
0.0000 |
| O6 |
1.9735 |
-1.6972 |
0.0000 |
|
-0.5998 |
2.5329 |
0.0000 |
| H7 |
0.5658 |
-3.1442 |
0.0000 |
|
-2.5320 |
1.9482 |
0.0000 |
| H8 |
-0.9938 |
-1.3858 |
0.8721 |
|
-1.6875 |
-0.2453 |
0.8721 |
| H9 |
-0.9938 |
-1.3858 |
-0.8721 |
|
-1.6875 |
-0.2453 |
-0.8721 |
| H10 |
0.6239 |
0.5528 |
-0.8727 |
|
0.7777 |
0.2998 |
-0.8727 |
| H11 |
0.6239 |
0.5528 |
0.8727 |
|
0.7777 |
0.2998 |
0.8727 |
| H12 |
-1.8388 |
1.0477 |
0.8759 |
|
0.0849 |
-2.1146 |
0.8759 |
| H13 |
-1.8388 |
1.0477 |
-0.8759 |
|
0.0849 |
-2.1146 |
-0.8759 |
| H14 |
-1.7199 |
3.3839 |
0.0000 |
|
2.2141 |
-3.0832 |
0.0000 |
| H15 |
-0.2416 |
2.9920 |
-0.8819 |
|
2.5459 |
-1.5903 |
-0.8819 |
| H16 |
-0.2416 |
2.9920 |
0.8819 |
|
2.5459 |
-1.5903 |
0.8819 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5112 |
2.5416 |
3.9012 |
5.0846 |
1.2191 |
1.1063 |
2.1168 |
2.1168 |
2.7663 |
2.7663 |
4.1812 |
4.1812 |
6.0086 |
5.2407 |
5.2407 |
| C2 |
1.5112 |
|
1.5248 |
2.5425 |
3.9056 |
2.4185 |
2.2211 |
1.0966 |
1.0966 |
2.1474 |
2.1474 |
2.7675 |
2.7675 |
4.7127 |
4.2213 |
4.2213 |
| C3 |
2.5416 |
1.5248 |
|
1.5288 |
2.5430 |
2.8386 |
3.5330 |
2.1765 |
2.1765 |
1.0931 |
1.0931 |
2.1552 |
2.1552 |
3.4935 |
2.8023 |
2.8023 |
| C4 |
3.9012 |
2.5425 |
1.5288 |
|
1.5281 |
4.3556 |
4.7574 |
2.8002 |
2.8002 |
2.1602 |
2.1602 |
1.0949 |
1.0949 |
2.1766 |
2.1711 |
2.1711 |
| C5 |
5.0846 |
3.9056 |
2.5430 |
1.5281 |
| 5.2559 |
6.0536 |
4.2246 |
4.2246 |
2.7744 |
2.7744 |
2.1572 |
2.1572 |
1.0908 |
1.0917 |
1.0917 |
| O6 |
1.2191 |
2.4185 |
2.8386 |
4.3556 |
5.2559 |
| 2.0188 |
3.1084 |
3.1084 |
2.7651 |
2.7651 |
4.7786 |
4.7786 |
6.2816 |
5.2605 |
5.2605 |
| H7 |
1.1063 |
2.2211 |
3.5330 |
4.7574 |
6.0536 |
2.0188 |
| 2.5070 |
2.5070 |
3.7991 |
3.7991 |
4.9114 |
4.9114 |
6.9167 |
6.2516 |
6.2516 |
| H8 |
2.1168 |
1.0966 |
2.1765 |
2.8002 |
4.2246 |
3.1084 |
2.5070 |
| 1.7443 |
3.0691 |
2.5248 |
2.5760 |
3.1131 |
4.9028 |
4.7757 |
4.4419 |
| H9 |
2.1168 |
1.0966 |
2.1765 |
2.8002 |
4.2246 |
3.1084 |
2.5070 |
1.7443 |
| 2.5248 |
3.0691 |
3.1131 |
2.5760 |
4.9028 |
4.4419 |
4.7757 |
| H10 |
2.7663 |
2.1474 |
1.0931 |
2.1602 |
2.7744 |
2.7651 |
3.7991 |
3.0691 |
2.5248 |
| 1.7454 |
3.0606 |
2.5119 |
3.7776 |
2.5883 |
3.1269 |
| H11 |
2.7663 |
2.1474 |
1.0931 |
2.1602 |
2.7744 |
2.7651 |
3.7991 |
2.5248 |
3.0691 |
1.7454 |
| 2.5119 |
3.0606 |
3.7776 |
3.1269 |
2.5883 |
| H12 |
4.1812 |
2.7675 |
2.1552 |
1.0949 |
2.1572 |
4.7786 |
4.9114 |
2.5760 |
3.1131 |
3.0606 |
2.5119 |
| 1.7519 |
2.4978 |
3.0694 |
2.5162 |
| H13 |
4.1812 |
2.7675 |
2.1552 |
1.0949 |
2.1572 |
4.7786 |
4.9114 |
3.1131 |
2.5760 |
2.5119 |
3.0606 |
1.7519 |
| 2.4978 |
2.5162 |
3.0694 |
| H14 |
6.0086 |
4.7127 |
3.4935 |
2.1766 |
1.0908 |
6.2816 |
6.9167 |
4.9028 |
4.9028 |
3.7776 |
3.7776 |
2.4978 |
2.4978 |
| 1.7654 |
1.7654 |
| H15 |
5.2407 |
4.2213 |
2.8023 |
2.1711 |
1.0917 |
5.2605 |
6.2516 |
4.7757 |
4.4419 |
2.5883 |
3.1269 |
3.0694 |
2.5162 |
1.7654 |
| 1.7637 |
| H16 |
5.2407 |
4.2213 |
2.8023 |
2.1711 |
1.0917 |
5.2605 |
6.2516 |
4.4419 |
4.7757 |
3.1269 |
2.5883 |
2.5162 |
3.0694 |
1.7654 |
1.7637 |
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Maximum atom distance is 6.9167Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.689 |
|
C2 |
C1 |
O6 |
124.353 |
|
C2 |
C3 |
C4 |
112.741 |
|
C3 |
C4 |
C5 |
112.588 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.467 |
|
C1 |
C2 |
H9 |
107.467 |
|
C2 |
C1 |
H7 |
115.240 |
|
C2 |
C3 |
H10 |
109.115 |
|
C2 |
C3 |
H11 |
109.115 |
|
C3 |
C2 |
H8 |
111.208 |
|
C3 |
C2 |
H9 |
111.208 |
|
C3 |
C4 |
H12 |
109.341 |
|
C3 |
C4 |
H13 |
109.341 |
|
C4 |
C3 |
H10 |
109.840 |
|
C4 |
C3 |
H11 |
109.840 |
|
C4 |
C5 |
H14 |
111.335 |
|
C4 |
C5 |
H15 |
110.836 |
|
C4 |
C5 |
H16 |
110.836 |
|
C5 |
C4 |
H12 |
109.551 |
|
C5 |
C4 |
H13 |
109.551 |
|
O6 |
C1 |
H7 |
120.408 |
|
H8 |
C2 |
H9 |
105.364 |
|
H10 |
C3 |
H11 |
105.957 |
|
H12 |
C4 |
H13 |
106.269 |
|
H14 |
C5 |
H15 |
107.967 |
|
H14 |
C5 |
H16 |
107.967 |
|
H15 |
C5 |
H16 |
107.758 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.