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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
B3LYP/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8261 |
-2.0986 |
0.0000 |
|
-1.4296 |
1.7444 |
0.0000 |
| C2 |
-0.3751 |
-1.1480 |
0.0000 |
|
-1.1852 |
0.2322 |
0.0000 |
| C3 |
0.0000 |
0.3575 |
0.0000 |
|
0.3122 |
-0.1743 |
0.0000 |
| C4 |
-1.2524 |
1.2820 |
0.0000 |
|
0.5088 |
-1.7185 |
0.0000 |
| C5 |
-0.8672 |
2.7893 |
0.0000 |
|
2.0125 |
-2.1170 |
0.0000 |
| O6 |
2.0274 |
-1.7361 |
0.0000 |
|
-0.5273 |
2.6166 |
0.0000 |
| H7 |
0.5794 |
-3.1886 |
0.0000 |
|
-2.5015 |
2.0604 |
0.0000 |
| H8 |
-0.9981 |
-1.4044 |
0.8819 |
|
-1.7128 |
-0.1868 |
0.8819 |
| H9 |
-0.9981 |
-1.4044 |
-0.8819 |
|
-1.7128 |
-0.1868 |
-0.8819 |
| H10 |
0.6283 |
0.5765 |
-0.8821 |
|
0.8097 |
0.2675 |
-0.8821 |
| H11 |
0.6283 |
0.5765 |
0.8821 |
|
0.8097 |
0.2675 |
0.8821 |
| H12 |
-1.8764 |
1.0598 |
0.8879 |
|
0.0105 |
-2.1550 |
0.8879 |
| H13 |
-1.8764 |
1.0598 |
-0.8879 |
|
0.0105 |
-2.1550 |
-0.8879 |
| H14 |
-1.7634 |
3.4349 |
0.0000 |
|
2.1393 |
-3.2143 |
0.0000 |
| H15 |
-0.2658 |
3.0423 |
-0.8923 |
|
2.5267 |
-1.7153 |
-0.8923 |
| H16 |
-0.2658 |
3.0423 |
0.8923 |
|
2.5267 |
-1.7153 |
0.8923 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5318 |
2.5913 |
3.9684 |
5.1728 |
1.2549 |
1.1176 |
2.1418 |
2.1418 |
2.8237 |
2.8237 |
4.2506 |
4.2506 |
6.1094 |
5.3308 |
5.3308 |
| C2 |
1.5318 |
|
1.5515 |
2.5835 |
3.9679 |
2.4734 |
2.2528 |
1.1098 |
1.1098 |
2.1815 |
2.1815 |
2.8137 |
2.8137 |
4.7886 |
4.2856 |
4.2856 |
| C3 |
2.5913 |
1.5515 |
|
1.5566 |
2.5817 |
2.9144 |
3.5931 |
2.2087 |
2.2087 |
1.1049 |
1.1049 |
2.1914 |
2.1914 |
3.5468 |
2.8416 |
2.8416 |
| C4 |
3.9684 |
2.5835 |
1.5566 |
|
1.5557 |
4.4571 |
4.8313 |
2.8389 |
2.8389 |
2.1938 |
2.1938 |
1.1078 |
1.1078 |
2.2127 |
2.2064 |
2.2064 |
| C5 |
5.1728 |
3.9679 |
2.5817 |
1.5557 |
| 5.3719 |
6.1504 |
4.2874 |
4.2874 |
2.8127 |
2.8127 |
2.1904 |
2.1904 |
1.1046 |
1.1054 |
1.1054 |
| O6 |
1.2549 |
2.4734 |
2.9144 |
4.4571 |
5.3719 |
| 2.0510 |
3.1689 |
3.1689 |
2.8432 |
2.8432 |
4.8832 |
4.8832 |
6.4117 |
5.3748 |
5.3748 |
| H7 |
1.1176 |
2.2528 |
3.5931 |
4.8313 |
6.1504 |
2.0510 |
| 2.5396 |
2.5396 |
3.8673 |
3.8673 |
4.9868 |
4.9868 |
7.0256 |
6.3509 |
6.3509 |
| H8 |
2.1418 |
1.1098 |
2.2087 |
2.8389 |
4.2874 |
3.1689 |
2.5396 |
| 1.7639 |
3.1114 |
2.5630 |
2.6160 |
3.1584 |
4.9782 |
4.8433 |
4.5066 |
| H9 |
2.1418 |
1.1098 |
2.2087 |
2.8389 |
4.2874 |
3.1689 |
2.5396 |
1.7639 |
| 2.5630 |
3.1114 |
3.1584 |
2.6160 |
4.9782 |
4.5066 |
4.8433 |
| H10 |
2.8237 |
2.1815 |
1.1049 |
2.1938 |
2.8127 |
2.8432 |
3.8673 |
3.1114 |
2.5630 |
| 1.7643 |
3.1049 |
2.5509 |
3.8300 |
2.6229 |
3.1668 |
| H11 |
2.8237 |
2.1815 |
1.1049 |
2.1938 |
2.8127 |
2.8432 |
3.8673 |
2.5630 |
3.1114 |
1.7643 |
| 2.5509 |
3.1049 |
3.8300 |
3.1668 |
2.6229 |
| H12 |
4.2506 |
2.8137 |
2.1914 |
1.1078 |
2.1904 |
4.8832 |
4.9868 |
2.6160 |
3.1584 |
3.1049 |
2.5509 |
| 1.7758 |
2.5382 |
3.1134 |
2.5543 |
| H13 |
4.2506 |
2.8137 |
2.1914 |
1.1078 |
2.1904 |
4.8832 |
4.9868 |
3.1584 |
2.6160 |
2.5509 |
3.1049 |
1.7758 |
| 2.5382 |
2.5543 |
3.1134 |
| H14 |
6.1094 |
4.7886 |
3.5468 |
2.2127 |
1.1046 |
6.4117 |
7.0256 |
4.9782 |
4.9782 |
3.8300 |
3.8300 |
2.5382 |
2.5382 |
| 1.7870 |
1.7870 |
| H15 |
5.3308 |
4.2856 |
2.8416 |
2.2064 |
1.1054 |
5.3748 |
6.3509 |
4.8433 |
4.5066 |
2.6229 |
3.1668 |
3.1134 |
2.5543 |
1.7870 |
| 1.7847 |
| H16 |
5.3308 |
4.2856 |
2.8416 |
2.2064 |
1.1054 |
5.3748 |
6.3509 |
4.5066 |
4.8433 |
3.1668 |
2.6229 |
2.5543 |
3.1134 |
1.7870 |
1.7847 |
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Maximum atom distance is 7.0256Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.370 |
|
C2 |
C1 |
O6 |
124.849 |
|
C2 |
C3 |
C4 |
112.446 |
|
C3 |
C4 |
C5 |
112.099 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.269 |
|
C1 |
C2 |
H9 |
107.269 |
|
C2 |
C1 |
H7 |
115.607 |
|
C2 |
C3 |
H10 |
109.253 |
|
C2 |
C3 |
H11 |
109.253 |
|
C3 |
C2 |
H8 |
111.091 |
|
C3 |
C2 |
H9 |
111.091 |
|
C3 |
C4 |
H12 |
109.517 |
|
C3 |
C4 |
H13 |
109.517 |
|
C4 |
C3 |
H10 |
109.865 |
|
C4 |
C3 |
H11 |
109.865 |
|
C4 |
C5 |
H14 |
111.435 |
|
C4 |
C5 |
H15 |
110.883 |
|
C4 |
C5 |
H16 |
110.883 |
|
C5 |
C4 |
H12 |
109.501 |
|
C5 |
C4 |
H13 |
109.501 |
|
O6 |
C1 |
H7 |
119.544 |
|
H8 |
C2 |
H9 |
105.246 |
|
H10 |
C3 |
H11 |
105.947 |
|
H12 |
C4 |
H13 |
106.550 |
|
H14 |
C5 |
H15 |
107.916 |
|
H14 |
C5 |
H16 |
107.916 |
|
H15 |
C5 |
H16 |
107.652 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.