|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H10O (Pentanal)
1A' C1
1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N
wB97X-D/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8423 |
-2.0510 |
0.0000 |
|
-1.3774 |
1.7375 |
0.0000 |
| C2 |
-0.3454 |
-1.1280 |
0.0000 |
|
-1.1529 |
0.2501 |
0.0000 |
| C3 |
0.0000 |
0.3543 |
0.0000 |
|
0.3091 |
-0.1732 |
0.0000 |
| C4 |
-1.2368 |
1.2480 |
0.0000 |
|
0.4840 |
-1.6891 |
0.0000 |
| C5 |
-0.8874 |
2.7323 |
0.0000 |
|
1.9496 |
-2.1099 |
0.0000 |
| O6 |
1.9902 |
-1.6931 |
0.0000 |
|
-0.5040 |
2.5639 |
0.0000 |
| H7 |
0.6033 |
-3.1338 |
0.0000 |
|
-2.4388 |
2.0583 |
0.0000 |
| H8 |
-0.9573 |
-1.3945 |
0.8708 |
|
-1.6845 |
-0.1533 |
0.8708 |
| H9 |
-0.9573 |
-1.3945 |
-0.8708 |
|
-1.6845 |
-0.1533 |
-0.8708 |
| H10 |
0.6191 |
0.5793 |
-0.8721 |
|
0.8080 |
0.2568 |
-0.8721 |
| H11 |
0.6191 |
0.5793 |
0.8721 |
|
0.8080 |
0.2568 |
0.8721 |
| H12 |
-1.8515 |
1.0169 |
0.8762 |
|
-0.0180 |
-2.1123 |
0.8762 |
| H13 |
-1.8515 |
1.0169 |
-0.8762 |
|
-0.0180 |
-2.1123 |
-0.8762 |
| H14 |
-1.7846 |
3.3538 |
0.0000 |
|
2.0533 |
-3.1964 |
0.0000 |
| H15 |
-0.2982 |
2.9940 |
-0.8819 |
|
2.4660 |
-1.7239 |
-0.8819 |
| H16 |
-0.2982 |
2.9940 |
0.8819 |
|
2.4660 |
-1.7239 |
0.8819 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5042 |
2.5485 |
3.8995 |
5.0864 |
1.2025 |
1.1088 |
2.1042 |
2.1042 |
2.7801 |
2.7801 |
4.1757 |
4.1757 |
6.0094 |
5.2470 |
5.2470 |
| C2 |
1.5042 |
|
1.5220 |
2.5377 |
3.8981 |
2.4030 |
2.2188 |
1.0971 |
1.0971 |
2.1461 |
2.1461 |
2.7635 |
2.7635 |
4.7072 |
4.2156 |
4.2156 |
| C3 |
2.5485 |
1.5220 |
|
1.5259 |
2.5381 |
2.8554 |
3.5399 |
2.1755 |
2.1755 |
1.0929 |
1.0929 |
2.1529 |
2.1529 |
3.4902 |
2.7991 |
2.7991 |
| C4 |
3.8995 |
2.5377 |
1.5259 |
|
1.5248 |
4.3663 |
4.7525 |
2.7963 |
2.7963 |
2.1569 |
2.1569 |
1.0949 |
1.0949 |
2.1759 |
2.1696 |
2.1696 |
| C5 |
5.0864 |
3.8981 |
2.5381 |
1.5248 |
| 5.2787 |
6.0525 |
4.2182 |
4.2182 |
2.7686 |
2.7686 |
2.1539 |
2.1539 |
1.0914 |
1.0925 |
1.0925 |
| O6 |
1.2025 |
2.4030 |
2.8554 |
4.3663 |
5.2787 |
| 1.9997 |
3.0879 |
3.0879 |
2.7937 |
2.7937 |
4.7824 |
4.7824 |
6.3025 |
5.2900 |
5.2900 |
| H7 |
1.1088 |
2.2188 |
3.5399 |
4.7525 |
6.0525 |
1.9997 |
| 2.4937 |
2.4937 |
3.8142 |
3.8142 |
4.9012 |
4.9012 |
6.9131 |
6.2562 |
6.2562 |
| H8 |
2.1042 |
1.0971 |
2.1755 |
2.7963 |
4.2182 |
3.0879 |
2.4937 |
| 1.7415 |
3.0690 |
2.5260 |
2.5719 |
3.1091 |
4.8979 |
4.7713 |
4.4378 |
| H9 |
2.1042 |
1.0971 |
2.1755 |
2.7963 |
4.2182 |
3.0879 |
2.4937 |
1.7415 |
| 2.5260 |
3.0690 |
3.1091 |
2.5719 |
4.8979 |
4.4378 |
4.7713 |
| H10 |
2.7801 |
2.1461 |
1.0929 |
2.1569 |
2.7686 |
2.7937 |
3.8142 |
3.0690 |
2.5260 |
| 1.7443 |
3.0581 |
2.5090 |
3.7731 |
2.5831 |
3.1224 |
| H11 |
2.7801 |
2.1461 |
1.0929 |
2.1569 |
2.7686 |
2.7937 |
3.8142 |
2.5260 |
3.0690 |
1.7443 |
| 2.5090 |
3.0581 |
3.7731 |
3.1224 |
2.5831 |
| H12 |
4.1757 |
2.7635 |
2.1529 |
1.0949 |
2.1539 |
4.7824 |
4.9012 |
2.5719 |
3.1091 |
3.0581 |
2.5090 |
| 1.7523 |
2.4967 |
3.0680 |
2.5143 |
| H13 |
4.1757 |
2.7635 |
2.1529 |
1.0949 |
2.1539 |
4.7824 |
4.9012 |
3.1091 |
2.5719 |
2.5090 |
3.0581 |
1.7523 |
| 2.4967 |
2.5143 |
3.0680 |
| H14 |
6.0094 |
4.7072 |
3.4902 |
2.1759 |
1.0914 |
6.3025 |
6.9131 |
4.8979 |
4.8979 |
3.7731 |
3.7731 |
2.4967 |
2.4967 |
| 1.7653 |
1.7653 |
| H15 |
5.2470 |
4.2156 |
2.7991 |
2.1696 |
1.0925 |
5.2900 |
6.2562 |
4.7713 |
4.4378 |
2.5831 |
3.1224 |
3.0680 |
2.5143 |
1.7653 |
| 1.7639 |
| H16 |
5.2470 |
4.2156 |
2.7991 |
2.1696 |
1.0925 |
5.2900 |
6.2562 |
4.4378 |
4.7713 |
3.1224 |
2.5831 |
2.5143 |
3.0680 |
1.7653 |
1.7639 |
|
Maximum atom distance is 6.9131Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.736 |
|
C2 |
C1 |
O6 |
124.832 |
|
C2 |
C3 |
C4 |
112.733 |
|
C3 |
C4 |
C5 |
112.603 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
106.935 |
|
C1 |
C2 |
H9 |
106.935 |
|
C2 |
C1 |
H7 |
115.407 |
|
C2 |
C3 |
H10 |
109.210 |
|
C2 |
C3 |
H11 |
109.210 |
|
C3 |
C2 |
H8 |
111.293 |
|
C3 |
C2 |
H9 |
111.293 |
|
C3 |
C4 |
H12 |
109.355 |
|
C3 |
C4 |
H13 |
109.355 |
|
C4 |
C3 |
H10 |
109.789 |
|
C4 |
C3 |
H11 |
109.789 |
|
C4 |
C5 |
H14 |
111.470 |
|
C4 |
C5 |
H15 |
110.906 |
|
C4 |
C5 |
H16 |
110.906 |
|
C5 |
C4 |
H12 |
109.516 |
|
C5 |
C4 |
H13 |
109.516 |
|
O6 |
C1 |
H7 |
119.761 |
|
H8 |
C2 |
H9 |
105.066 |
|
H10 |
C3 |
H11 |
105.877 |
|
H12 |
C4 |
H13 |
106.299 |
|
H14 |
C5 |
H15 |
107.868 |
|
H14 |
C5 |
H16 |
107.868 |
|
H15 |
C5 |
H16 |
107.664 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.