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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 (2-methylbutyraldehyde)
1A C1
1910171554
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m1/s1 INChIKey=BYGQBDHUGHBGMD-RXMQYKEDSA-N
CCD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3717 |
-0.7027 |
0.2144 |
|
1.3661 |
-0.7136 |
0.2145 |
| C2 |
-0.0834 |
0.0725 |
0.4042 |
|
0.0870 |
0.0771 |
0.4026 |
| C3 |
1.0568 |
-0.6851 |
-0.3027 |
|
-1.0657 |
-0.6784 |
-0.2861 |
| C4 |
2.4502 |
-0.1363 |
0.0086 |
|
-2.4513 |
-0.1113 |
0.0272 |
| C5 |
-0.2384 |
1.5218 |
-0.0491 |
|
0.2533 |
1.5185 |
-0.0714 |
| O6 |
-2.3940 |
-0.2458 |
-0.2551 |
|
2.3896 |
-0.2735 |
-0.2681 |
| H7 |
-1.3328 |
-1.7676 |
0.5337 |
|
1.3186 |
-1.7737 |
0.5485 |
| H8 |
0.1260 |
0.0452 |
1.4885 |
|
-0.1152 |
0.0666 |
1.4885 |
| H9 |
1.0174 |
-1.7451 |
-0.0107 |
|
-1.0350 |
-1.7346 |
0.0199 |
| H10 |
0.8793 |
-0.6558 |
-1.3878 |
|
-0.8955 |
-0.6655 |
-1.3727 |
| H11 |
3.2230 |
-0.7492 |
-0.4699 |
|
-3.2335 |
-0.7227 |
-0.4377 |
| H12 |
2.5711 |
0.8908 |
-0.3522 |
|
-2.5644 |
0.9120 |
-0.3466 |
| H13 |
2.6386 |
-0.1399 |
1.0897 |
|
-2.6322 |
-0.0984 |
1.1095 |
| H14 |
-0.4096 |
1.5680 |
-1.1308 |
|
0.4175 |
1.5484 |
-1.1547 |
| H15 |
-1.0978 |
1.9907 |
0.4403 |
|
1.1208 |
1.9853 |
0.4058 |
| H16 |
0.6556 |
2.1078 |
0.1874 |
|
-0.6331 |
2.1166 |
0.1632 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5155 |
2.4830 |
3.8692 |
2.5104 |
1.2142 |
1.1125 |
2.1038 |
2.6163 |
2.7634 |
4.6456 |
4.2902 |
4.1432 |
2.8091 |
2.7167 |
3.4655 |
| C2 |
1.5155 |
|
1.5408 |
2.5729 |
1.5264 |
2.4238 |
2.2279 |
1.1046 |
2.1651 |
2.1607 |
3.5174 |
2.8790 |
2.8151 |
2.1678 |
2.1702 |
2.1761 |
| C3 |
2.4830 |
1.5408 |
|
1.5296 |
2.5715 |
3.4790 |
2.7534 |
2.1466 |
1.1001 |
1.0999 |
2.1735 |
2.1861 |
2.1767 |
2.8130 |
3.5149 |
2.8638 |
| C4 |
3.8692 |
2.5729 |
1.5296 |
| 3.1593 |
4.8526 |
4.1531 |
2.7613 |
2.1544 |
2.1651 |
1.0963 |
1.0953 |
1.0974 |
3.5187 |
4.1592 |
2.8789 |
| C5 |
2.5104 |
1.5264 |
2.5715 |
3.1593 |
| 2.7953 |
3.5153 |
2.1626 |
3.5001 |
2.7899 |
4.1612 |
2.8954 |
3.5122 |
1.0962 |
1.0946 |
1.0948 |
| O6 |
1.2142 |
2.4238 |
3.4790 |
4.8526 |
2.7953 |
| 2.0160 |
3.0782 |
3.7343 |
3.4879 |
5.6436 |
5.0945 |
5.2103 |
2.8274 |
2.6769 |
3.8775 |
| H7 |
1.1125 |
2.2279 |
2.7534 |
4.1531 |
3.5153 |
2.0160 |
| 2.5152 |
2.4125 |
3.1339 |
4.7748 |
4.8054 |
4.3279 |
3.8405 |
3.7669 |
4.3695 |
| H8 |
2.1038 |
1.1046 |
2.1466 |
2.7613 |
2.1626 |
3.0782 |
2.5152 |
| 2.4995 |
3.0548 |
3.7493 |
3.1751 |
2.5508 |
3.0767 |
2.5261 |
2.4955 |
| H9 |
2.6163 |
2.1651 |
1.1001 |
2.1544 |
3.5001 |
3.7343 |
2.4125 |
2.4995 |
| 1.7611 |
2.4631 |
3.0787 |
2.5330 |
3.7772 |
4.3167 |
3.8748 |
| H10 |
2.7634 |
2.1607 |
1.0999 |
2.1651 |
2.7899 |
3.4879 |
3.1339 |
3.0548 |
1.7611 |
| 2.5187 |
2.5153 |
3.0821 |
2.5832 |
3.7756 |
3.1888 |
| H11 |
4.6456 |
3.5174 |
2.1735 |
1.0963 |
4.1612 |
5.6436 |
4.7748 |
3.7493 |
2.4631 |
2.5187 |
| 1.7687 |
1.7735 |
4.3591 |
5.1966 |
3.8968 |
| H12 |
4.2902 |
2.8790 |
2.1861 |
1.0953 |
2.8954 |
5.0945 |
4.8054 |
3.1751 |
3.0787 |
2.5153 |
1.7687 |
| 1.7737 |
3.1543 |
3.9114 |
2.3326 |
| H13 |
4.1432 |
2.8151 |
2.1767 |
1.0974 |
3.5122 |
5.2103 |
4.3279 |
2.5508 |
2.5330 |
3.0821 |
1.7735 |
1.7737 |
| 4.1400 |
4.3500 |
3.1303 |
| H14 |
2.8091 |
2.1678 |
2.8130 |
3.5187 |
1.0962 |
2.8274 |
3.8405 |
3.0767 |
3.7772 |
2.5832 |
4.3591 |
3.1543 |
4.1400 |
| 1.7666 |
1.7787 |
| H15 |
2.7167 |
2.1702 |
3.5149 |
4.1592 |
1.0946 |
2.6769 |
3.7669 |
2.5261 |
4.3167 |
3.7756 |
5.1966 |
3.9114 |
4.3500 |
1.7666 |
| 1.7755 |
| H16 |
3.4655 |
2.1761 |
2.8638 |
2.8789 |
1.0948 |
3.8775 |
4.3695 |
2.4955 |
3.8748 |
3.1888 |
3.8968 |
2.3326 |
3.1303 |
1.7787 |
1.7755 |
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Maximum atom distance is 5.6436Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.670 |
|
C1 |
C2 |
C5 |
111.234 |
|
C2 |
C1 |
O6 |
124.870 |
|
C2 |
C3 |
C4 |
113.851 |
|
C3 |
C2 |
C5 |
113.937 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.756 |
|
C2 |
C1 |
H7 |
115.084 |
|
C2 |
C3 |
H9 |
108.997 |
|
C2 |
C3 |
H10 |
108.669 |
|
C2 |
C5 |
H14 |
110.423 |
|
C2 |
C5 |
H15 |
110.712 |
|
C2 |
C5 |
H16 |
111.172 |
|
C3 |
C2 |
H8 |
107.329 |
|
C3 |
C4 |
H11 |
110.652 |
|
C3 |
C4 |
H12 |
111.715 |
|
C3 |
C4 |
H13 |
110.836 |
|
C4 |
C3 |
H9 |
108.925 |
|
C4 |
C3 |
H10 |
109.768 |
|
C5 |
C2 |
H8 |
109.523 |
|
O6 |
C1 |
H7 |
120.045 |
|
H9 |
C3 |
H10 |
106.360 |
|
H11 |
C4 |
H12 |
107.619 |
|
H11 |
C4 |
H13 |
107.888 |
|
H12 |
C4 |
H13 |
107.977 |
|
H14 |
C5 |
H15 |
107.490 |
|
H14 |
C5 |
H16 |
108.551 |
|
H15 |
C5 |
H16 |
108.380 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.