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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
HF/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3726 |
-0.7052 |
0.2070 |
|
1.3653 |
-0.7190 |
0.2081 |
| C2 |
-0.0891 |
0.0753 |
0.3971 |
|
0.0924 |
0.0794 |
0.3955 |
| C3 |
1.0617 |
-0.6875 |
-0.3089 |
|
-1.0717 |
-0.6786 |
-0.2934 |
| C4 |
2.4611 |
-0.1427 |
0.0195 |
|
-2.4624 |
-0.1126 |
0.0362 |
| C5 |
-0.2332 |
1.5343 |
-0.0562 |
|
0.2513 |
1.5305 |
-0.0780 |
| O6 |
-2.4143 |
-0.2528 |
-0.2386 |
|
2.4096 |
-0.2852 |
-0.2497 |
| H7 |
-1.3264 |
-1.7533 |
0.5017 |
|
1.3083 |
-1.7625 |
0.5170 |
| H8 |
0.1154 |
0.0518 |
1.4672 |
|
-0.1057 |
0.0726 |
1.4671 |
| H9 |
1.0220 |
-1.7348 |
-0.0199 |
|
-1.0430 |
-1.7224 |
0.0093 |
| H10 |
0.9013 |
-0.6547 |
-1.3827 |
|
-0.9176 |
-0.6619 |
-1.3684 |
| H11 |
3.2246 |
-0.7556 |
-0.4468 |
|
-3.2361 |
-0.7223 |
-0.4173 |
| H12 |
2.5920 |
0.8714 |
-0.3377 |
|
-2.5833 |
0.8982 |
-0.3337 |
| H13 |
2.6394 |
-0.1475 |
1.0905 |
|
-2.6343 |
-0.1011 |
1.1081 |
| H14 |
-0.3850 |
1.5915 |
-1.1278 |
|
0.3972 |
1.5717 |
-1.1512 |
| H15 |
-1.0865 |
2.0023 |
0.4170 |
|
1.1131 |
1.9943 |
0.3838 |
| H16 |
0.6506 |
2.1061 |
0.1969 |
|
-0.6239 |
2.1163 |
0.1728 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5142 |
2.4884 |
3.8793 |
2.5265 |
1.2200 |
1.0898 |
2.0917 |
2.6165 |
2.7749 |
4.6437 |
4.3012 |
4.1459 |
2.8341 |
2.7306 |
3.4636 |
| C2 |
1.5142 |
|
1.5506 |
2.5871 |
1.5346 |
2.4328 |
2.2104 |
1.0898 |
2.1644 |
2.1636 |
3.5189 |
2.8916 |
2.8240 |
2.1707 |
2.1699 |
2.1706 |
| C3 |
2.4884 |
1.5506 |
|
1.5372 |
2.5840 |
3.5037 |
2.7379 |
2.1440 |
1.0871 |
1.0861 |
2.1684 |
2.1847 |
2.1770 |
2.8209 |
3.5180 |
2.8687 |
| C4 |
3.8793 |
2.5871 |
1.5372 |
| 3.1744 |
4.8834 |
4.1439 |
2.7633 |
2.1464 |
2.1590 |
1.0845 |
1.0831 |
1.0857 |
3.5248 |
4.1646 |
2.8925 |
| C5 |
2.5265 |
1.5346 |
2.5840 |
3.1744 |
| 2.8257 |
3.5093 |
2.1541 |
3.5020 |
2.7997 |
4.1656 |
2.9155 |
3.5207 |
1.0839 |
1.0822 |
1.0826 |
| O6 |
1.2200 |
2.4328 |
3.5037 |
4.8834 |
2.8257 |
| 1.9958 |
3.0663 |
3.7487 |
3.5304 |
5.6651 |
5.1319 |
5.2267 |
2.8827 |
2.6978 |
3.8920 |
| H7 |
1.0898 |
2.2104 |
2.7379 |
4.1439 |
3.5093 |
1.9958 |
| 2.5039 |
2.4058 |
3.1178 |
4.7547 |
4.7904 |
4.3190 |
3.8379 |
3.7642 |
4.3470 |
| H8 |
2.0917 |
1.0898 |
2.1440 |
2.7633 |
2.1541 |
3.0663 |
2.5039 |
| 2.4951 |
3.0395 |
3.7393 |
3.1722 |
2.5598 |
3.0587 |
2.5203 |
2.4739 |
| H9 |
2.6165 |
2.1644 |
1.0871 |
2.1464 |
3.5020 |
3.7487 |
2.4058 |
2.4951 |
| 1.7430 |
2.4479 |
3.0590 |
2.5236 |
3.7778 |
4.3130 |
3.8649 |
| H10 |
2.7749 |
2.1636 |
1.0861 |
2.1590 |
2.7997 |
3.5304 |
3.1178 |
3.0395 |
1.7430 |
| 2.5067 |
2.5058 |
3.0651 |
2.6010 |
3.7749 |
3.1906 |
| H11 |
4.6437 |
3.5189 |
2.1684 |
1.0845 |
4.1656 |
5.6651 |
4.7547 |
3.7393 |
2.4479 |
2.5067 |
| 1.7490 |
1.7536 |
4.3591 |
5.1901 |
3.9024 |
| H12 |
4.3012 |
2.8916 |
2.1847 |
1.0831 |
2.9155 |
5.1319 |
4.7904 |
3.1722 |
3.0590 |
2.5058 |
1.7490 |
| 1.7550 |
3.1631 |
3.9217 |
2.3621 |
| H13 |
4.1459 |
2.8240 |
2.1770 |
1.0857 |
3.5207 |
5.2267 |
4.3190 |
2.5598 |
2.5236 |
3.0651 |
1.7536 |
1.7550 |
| 4.1343 |
4.3541 |
3.1357 |
| H14 |
2.8341 |
2.1707 |
2.8209 |
3.5248 |
1.0839 |
2.8827 |
3.8379 |
3.0587 |
3.7778 |
2.6010 |
4.3591 |
3.1631 |
4.1343 |
| 1.7457 |
1.7584 |
| H15 |
2.7306 |
2.1699 |
3.5180 |
4.1646 |
1.0822 |
2.6978 |
3.7642 |
2.5203 |
4.3130 |
3.7749 |
5.1901 |
3.9217 |
4.3541 |
1.7457 |
| 1.7541 |
| H16 |
3.4636 |
2.1706 |
2.8687 |
2.8925 |
1.0826 |
3.8920 |
4.3470 |
2.4739 |
3.8649 |
3.1906 |
3.9024 |
2.3621 |
3.1357 |
1.7584 |
1.7541 |
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Maximum atom distance is 5.6651Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.564 |
|
C1 |
C2 |
C5 |
111.923 |
|
C2 |
C1 |
O6 |
125.348 |
|
C2 |
C3 |
C4 |
113.824 |
|
C3 |
C2 |
C5 |
113.761 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.737 |
|
C2 |
C1 |
H7 |
115.205 |
|
C2 |
C3 |
H9 |
109.013 |
|
C2 |
C3 |
H10 |
109.007 |
|
C2 |
C5 |
H14 |
110.814 |
|
C2 |
C5 |
H15 |
110.856 |
|
C2 |
C5 |
H16 |
110.882 |
|
C3 |
C2 |
H8 |
107.296 |
|
C3 |
C4 |
H11 |
110.411 |
|
C3 |
C4 |
H12 |
111.802 |
|
C3 |
C4 |
H13 |
111.025 |
|
C4 |
C3 |
H9 |
108.530 |
|
C4 |
C3 |
H10 |
109.567 |
|
C5 |
C2 |
H8 |
109.154 |
|
O6 |
C1 |
H7 |
119.447 |
|
H9 |
C3 |
H10 |
106.652 |
|
H11 |
C4 |
H12 |
107.593 |
|
H11 |
C4 |
H13 |
107.815 |
|
H12 |
C4 |
H13 |
108.036 |
|
H14 |
C5 |
H15 |
107.403 |
|
H14 |
C5 |
H16 |
108.517 |
|
H15 |
C5 |
H16 |
108.249 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.