|
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
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8260 |
-2.0544 |
0.0000 |
|
-1.4155 |
1.7027 |
0.0000 |
| C2 |
-0.3543 |
-1.1269 |
0.0000 |
|
-1.1600 |
0.2235 |
0.0000 |
| C3 |
0.0000 |
0.3503 |
0.0000 |
|
0.3083 |
-0.1664 |
0.0000 |
| C4 |
-1.2269 |
1.2555 |
0.0000 |
|
0.5220 |
-1.6760 |
0.0000 |
| C5 |
-0.8678 |
2.7358 |
0.0000 |
|
1.9953 |
-2.0631 |
0.0000 |
| O6 |
1.9825 |
-1.6985 |
0.0000 |
|
-0.5530 |
2.5513 |
0.0000 |
| H7 |
0.5776 |
-3.1379 |
0.0000 |
|
-2.4870 |
1.9987 |
0.0000 |
| H8 |
-0.9722 |
-1.3948 |
0.8695 |
|
-1.6892 |
-0.1931 |
0.8695 |
| H9 |
-0.9722 |
-1.3948 |
-0.8695 |
|
-1.6892 |
-0.1931 |
-0.8695 |
| H10 |
0.6255 |
0.5682 |
-0.8723 |
|
0.7971 |
0.2806 |
-0.8723 |
| H11 |
0.6255 |
0.5682 |
0.8723 |
|
0.7971 |
0.2806 |
0.8723 |
| H12 |
-1.8466 |
1.0284 |
0.8763 |
|
0.0279 |
-2.1135 |
0.8763 |
| H13 |
-1.8466 |
1.0284 |
-0.8763 |
|
0.0279 |
-2.1135 |
-0.8763 |
| H14 |
-1.7612 |
3.3655 |
0.0000 |
|
2.1251 |
-3.1484 |
0.0000 |
| H15 |
-0.2760 |
2.9976 |
-0.8822 |
|
2.5068 |
-1.6667 |
-0.8822 |
| H16 |
-0.2760 |
2.9976 |
0.8822 |
|
2.5068 |
-1.6667 |
0.8822 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5011 |
2.5426 |
3.8949 |
5.0809 |
1.2100 |
1.1116 |
2.1036 |
2.1036 |
2.7711 |
2.7711 |
4.1731 |
4.1731 |
6.0058 |
5.2456 |
5.2456 |
| C2 |
1.5011 |
|
1.5191 |
2.5372 |
3.8967 |
2.4057 |
2.2164 |
1.0998 |
1.0998 |
2.1434 |
2.1434 |
2.7641 |
2.7641 |
4.7076 |
4.2186 |
4.2186 |
| C3 |
2.5426 |
1.5191 |
|
1.5247 |
2.5385 |
2.8509 |
3.5357 |
2.1786 |
2.1786 |
1.0953 |
1.0953 |
2.1536 |
2.1536 |
3.4919 |
2.8041 |
2.8041 |
| C4 |
3.8949 |
2.5372 |
1.5247 |
|
1.5233 |
4.3619 |
4.7495 |
2.8008 |
2.8008 |
2.1598 |
2.1598 |
1.0971 |
1.0971 |
2.1766 |
2.1721 |
2.1721 |
| C5 |
5.0809 |
3.8967 |
2.5385 |
1.5233 |
| 5.2714 |
6.0489 |
4.2224 |
4.2224 |
2.7730 |
2.7730 |
2.1544 |
2.1544 |
1.0930 |
1.0941 |
1.0941 |
| O6 |
1.2100 |
2.4057 |
2.8509 |
4.3619 |
5.2714 |
| 2.0114 |
3.0949 |
3.0949 |
2.7821 |
2.7821 |
4.7818 |
4.7818 |
6.2976 |
5.2851 |
5.2851 |
| H7 |
1.1116 |
2.2164 |
3.5357 |
4.7495 |
6.0489 |
2.0114 |
| 2.4893 |
2.4893 |
3.8076 |
3.8076 |
4.8992 |
4.8992 |
6.9111 |
6.2571 |
6.2571 |
| H8 |
2.1036 |
1.0998 |
2.1786 |
2.8008 |
4.2224 |
3.0949 |
2.4893 |
| 1.7390 |
3.0724 |
2.5310 |
2.5761 |
3.1119 |
4.9029 |
4.7798 |
4.4473 |
| H9 |
2.1036 |
1.0998 |
2.1786 |
2.8008 |
4.2224 |
3.0949 |
2.4893 |
1.7390 |
| 2.5310 |
3.0724 |
3.1119 |
2.5761 |
4.9029 |
4.4473 |
4.7798 |
| H10 |
2.7711 |
2.1434 |
1.0953 |
2.1598 |
2.7730 |
2.7821 |
3.8076 |
3.0724 |
2.5310 |
| 1.7445 |
3.0628 |
2.5146 |
3.7792 |
2.5913 |
3.1294 |
| H11 |
2.7711 |
2.1434 |
1.0953 |
2.1598 |
2.7730 |
2.7821 |
3.8076 |
2.5310 |
3.0724 |
1.7445 |
| 2.5146 |
3.0628 |
3.7792 |
3.1294 |
2.5913 |
| H12 |
4.1731 |
2.7641 |
2.1536 |
1.0971 |
2.1544 |
4.7818 |
4.8992 |
2.5761 |
3.1119 |
3.0628 |
2.5146 |
| 1.7526 |
2.4975 |
3.0720 |
2.5189 |
| H13 |
4.1731 |
2.7641 |
2.1536 |
1.0971 |
2.1544 |
4.7818 |
4.8992 |
3.1119 |
2.5761 |
2.5146 |
3.0628 |
1.7526 |
| 2.4975 |
2.5189 |
3.0720 |
| H14 |
6.0058 |
4.7076 |
3.4919 |
2.1766 |
1.0930 |
6.2976 |
6.9111 |
4.9029 |
4.9029 |
3.7792 |
3.7792 |
2.4975 |
2.4975 |
| 1.7663 |
1.7663 |
| H15 |
5.2456 |
4.2186 |
2.8041 |
2.1721 |
1.0941 |
5.2851 |
6.2571 |
4.7798 |
4.4473 |
2.5913 |
3.1294 |
3.0720 |
2.5189 |
1.7663 |
| 1.7644 |
| H16 |
5.2456 |
4.2186 |
2.8041 |
2.1721 |
1.0941 |
5.2851 |
6.2571 |
4.4473 |
4.7798 |
3.1294 |
2.5913 |
2.5189 |
3.0720 |
1.7663 |
1.7644 |
|
Maximum atom distance is 6.9111Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.675 |
|
C2 |
C1 |
O6 |
124.732 |
|
C2 |
C3 |
C4 |
112.932 |
|
C3 |
C4 |
C5 |
112.782 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
106.936 |
|
C1 |
C2 |
H9 |
106.936 |
|
C2 |
C1 |
H7 |
115.245 |
|
C2 |
C3 |
H10 |
109.065 |
|
C2 |
C3 |
H11 |
109.065 |
|
C3 |
C2 |
H8 |
111.582 |
|
C3 |
C2 |
H9 |
111.582 |
|
C3 |
C4 |
H12 |
109.372 |
|
C3 |
C4 |
H13 |
109.372 |
|
C4 |
C3 |
H10 |
109.967 |
|
C4 |
C3 |
H11 |
109.967 |
|
C4 |
C5 |
H14 |
111.539 |
|
C4 |
C5 |
H15 |
111.104 |
|
C4 |
C5 |
H16 |
111.104 |
|
C5 |
C4 |
H12 |
109.531 |
|
C5 |
C4 |
H13 |
109.531 |
|
O6 |
C1 |
H7 |
120.023 |
|
H8 |
C2 |
H9 |
104.481 |
|
H10 |
C3 |
H11 |
105.575 |
|
H12 |
C4 |
H13 |
106.028 |
|
H14 |
C5 |
H15 |
107.716 |
|
H14 |
C5 |
H16 |
107.716 |
|
H15 |
C5 |
H16 |
107.475 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.