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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
B97D3/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8484 |
-2.0584 |
0.0000 |
|
-1.3627 |
1.7607 |
0.0000 |
| C2 |
-0.3381 |
-1.1263 |
0.0000 |
|
-1.1451 |
0.2676 |
0.0000 |
| C3 |
0.0000 |
0.3611 |
0.0000 |
|
0.3132 |
-0.1798 |
0.0000 |
| C4 |
-1.2439 |
1.2534 |
0.0000 |
|
0.4676 |
-1.7029 |
0.0000 |
| C5 |
-0.9033 |
2.7451 |
0.0000 |
|
1.9308 |
-2.1503 |
0.0000 |
| O6 |
2.0087 |
-1.7136 |
0.0000 |
|
-0.4859 |
2.5952 |
0.0000 |
| H7 |
0.5791 |
-3.1443 |
0.0000 |
|
-2.4385 |
2.0678 |
0.0000 |
| H8 |
-0.9577 |
-1.3986 |
0.8697 |
|
-1.6897 |
-0.1342 |
0.8697 |
| H9 |
-0.9577 |
-1.3986 |
-0.8697 |
|
-1.6897 |
-0.1342 |
-0.8697 |
| H10 |
0.6219 |
0.5884 |
-0.8738 |
|
0.8200 |
0.2463 |
-0.8738 |
| H11 |
0.6219 |
0.5884 |
0.8738 |
|
0.8200 |
0.2463 |
0.8738 |
| H12 |
-1.8607 |
1.0167 |
0.8777 |
|
-0.0448 |
-2.1199 |
0.8777 |
| H13 |
-1.8607 |
1.0167 |
-0.8777 |
|
-0.0448 |
-2.1199 |
-0.8777 |
| H14 |
-1.8069 |
3.3634 |
0.0000 |
|
2.0171 |
-3.2417 |
0.0000 |
| H15 |
-0.3135 |
3.0132 |
-0.8838 |
|
2.4570 |
-1.7722 |
-0.8838 |
| H16 |
-0.3135 |
3.0132 |
0.8838 |
|
2.4570 |
-1.7722 |
0.8838 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5088 |
2.5640 |
3.9174 |
5.1130 |
1.2104 |
1.1188 |
2.1104 |
2.1104 |
2.7966 |
2.7966 |
4.1912 |
4.1912 |
6.0372 |
5.2776 |
5.2776 |
| C2 |
1.5088 |
|
1.5254 |
2.5463 |
3.9125 |
2.4191 |
2.2166 |
1.1021 |
1.1021 |
2.1507 |
2.1507 |
2.7715 |
2.7715 |
4.7239 |
4.2329 |
4.2329 |
| C3 |
2.5640 |
1.5254 |
|
1.5309 |
2.5494 |
2.8878 |
3.5529 |
2.1841 |
2.1841 |
1.0963 |
1.0963 |
2.1593 |
2.1593 |
3.5041 |
2.8130 |
2.8130 |
| C4 |
3.9174 |
2.5463 |
1.5309 |
|
1.5301 |
4.4025 |
4.7606 |
2.8056 |
2.8056 |
2.1650 |
2.1650 |
1.0986 |
1.0986 |
2.1838 |
2.1780 |
2.1780 |
| C5 |
5.1130 |
3.9125 |
2.5494 |
1.5301 |
| 5.3254 |
6.0731 |
4.2343 |
4.2343 |
2.7823 |
2.7823 |
2.1621 |
2.1621 |
1.0949 |
1.0959 |
1.0959 |
| O6 |
1.2104 |
2.4191 |
2.8878 |
4.4025 |
5.3254 |
| 2.0226 |
3.1073 |
3.1073 |
2.8259 |
2.8259 |
4.8163 |
4.8163 |
6.3510 |
5.3400 |
5.3400 |
| H7 |
1.1188 |
2.2166 |
3.5529 |
4.7606 |
6.0731 |
2.0226 |
| 2.4831 |
2.4831 |
3.8339 |
3.8339 |
4.9027 |
4.9027 |
6.9313 |
6.2843 |
6.2843 |
| H8 |
2.1104 |
1.1021 |
2.1841 |
2.8056 |
4.2343 |
3.1073 |
2.4831 |
| 1.7394 |
3.0795 |
2.5384 |
2.5785 |
3.1148 |
4.9147 |
4.7910 |
4.4586 |
| H9 |
2.1104 |
1.1021 |
2.1841 |
2.8056 |
4.2343 |
3.1073 |
2.4831 |
1.7394 |
| 2.5384 |
3.0795 |
3.1148 |
2.5785 |
4.9147 |
4.4586 |
4.7910 |
| H10 |
2.7966 |
2.1507 |
1.0963 |
2.1650 |
2.7823 |
2.8259 |
3.8339 |
3.0795 |
2.5384 |
| 1.7476 |
3.0683 |
2.5193 |
3.7899 |
2.5990 |
3.1375 |
| H11 |
2.7966 |
2.1507 |
1.0963 |
2.1650 |
2.7823 |
2.8259 |
3.8339 |
2.5384 |
3.0795 |
1.7476 |
| 2.5193 |
3.0683 |
3.7899 |
3.1375 |
2.5990 |
| H12 |
4.1912 |
2.7715 |
2.1593 |
1.0986 |
2.1621 |
4.8163 |
4.9027 |
2.5785 |
3.1148 |
3.0683 |
2.5193 |
| 1.7554 |
2.5061 |
3.0795 |
2.5259 |
| H13 |
4.1912 |
2.7715 |
2.1593 |
1.0986 |
2.1621 |
4.8163 |
4.9027 |
3.1148 |
2.5785 |
2.5193 |
3.0683 |
1.7554 |
| 2.5061 |
2.5259 |
3.0795 |
| H14 |
6.0372 |
4.7239 |
3.5041 |
2.1838 |
1.0949 |
6.3510 |
6.9313 |
4.9147 |
4.9147 |
3.7899 |
3.7899 |
2.5061 |
2.5061 |
| 1.7704 |
1.7704 |
| H15 |
5.2776 |
4.2329 |
2.8130 |
2.1780 |
1.0959 |
5.3400 |
6.2843 |
4.7910 |
4.4586 |
2.5990 |
3.1375 |
3.0795 |
2.5259 |
1.7704 |
| 1.7676 |
| H16 |
5.2776 |
4.2329 |
2.8130 |
2.1780 |
1.0959 |
5.3400 |
6.2843 |
4.4586 |
4.7910 |
3.1375 |
2.5990 |
2.5259 |
3.0795 |
1.7704 |
1.7676 |
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Maximum atom distance is 6.9313Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
115.159 |
|
C2 |
C1 |
O6 |
125.039 |
|
C2 |
C3 |
C4 |
112.992 |
|
C3 |
C4 |
C5 |
112.852 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
106.943 |
|
C1 |
C2 |
H9 |
106.943 |
|
C2 |
C1 |
H7 |
114.768 |
|
C2 |
C3 |
H10 |
109.117 |
|
C2 |
C3 |
H11 |
109.117 |
|
C3 |
C2 |
H8 |
111.297 |
|
C3 |
C2 |
H9 |
111.297 |
|
C3 |
C4 |
H12 |
109.304 |
|
C3 |
C4 |
H13 |
109.304 |
|
C4 |
C3 |
H10 |
109.825 |
|
C4 |
C3 |
H11 |
109.825 |
|
C4 |
C5 |
H14 |
111.611 |
|
C4 |
C5 |
H15 |
110.945 |
|
C4 |
C5 |
H16 |
110.945 |
|
C5 |
C4 |
H12 |
109.544 |
|
C5 |
C4 |
H13 |
109.544 |
|
O6 |
C1 |
H7 |
120.193 |
|
H8 |
C2 |
H9 |
104.534 |
|
H10 |
C3 |
H11 |
105.703 |
|
H12 |
C4 |
H13 |
106.064 |
|
H14 |
C5 |
H15 |
107.815 |
|
H14 |
C5 |
H16 |
107.815 |
|
H15 |
C5 |
H16 |
107.537 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.