|
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 (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
mPW1PW91/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3638 |
-0.7084 |
0.1932 |
|
1.3567 |
-0.7214 |
0.1953 |
| C2 |
-0.0846 |
0.0745 |
0.3783 |
|
0.0870 |
0.0776 |
0.3772 |
| C3 |
1.0672 |
-0.6709 |
-0.3180 |
|
-1.0758 |
-0.6623 |
-0.3067 |
| C4 |
2.4509 |
-0.1387 |
0.0347 |
|
-2.4522 |
-0.1111 |
0.0459 |
| C5 |
-0.2477 |
1.5227 |
-0.0576 |
|
0.2643 |
1.5192 |
-0.0746 |
| O6 |
-2.4048 |
-0.2541 |
-0.2151 |
|
2.4009 |
-0.2830 |
-0.2219 |
| H7 |
-1.2874 |
-1.7846 |
0.4702 |
|
1.2695 |
-1.7938 |
0.4838 |
| H8 |
0.1164 |
0.0338 |
1.4620 |
|
-0.1100 |
0.0504 |
1.4620 |
| H9 |
1.0147 |
-1.7340 |
-0.0523 |
|
-1.0340 |
-1.7231 |
-0.0300 |
| H10 |
0.9149 |
-0.6192 |
-1.4027 |
|
-0.9274 |
-0.6237 |
-1.3925 |
| H11 |
3.2302 |
-0.7278 |
-0.4551 |
|
-3.2399 |
-0.6967 |
-0.4346 |
| H12 |
2.5797 |
0.8998 |
-0.2796 |
|
-2.5707 |
0.9253 |
-0.2788 |
| H13 |
2.6276 |
-0.1850 |
1.1136 |
|
-2.6249 |
-0.1441 |
1.1259 |
| H14 |
-0.4125 |
1.5829 |
-1.1364 |
|
0.4253 |
1.5662 |
-1.1547 |
| H15 |
-1.1131 |
1.9774 |
0.4275 |
|
1.1366 |
1.9693 |
0.4022 |
| H16 |
0.6359 |
2.1141 |
0.1892 |
|
-0.6117 |
2.1229 |
0.1694 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5112 |
2.4845 |
3.8603 |
2.5073 |
1.2069 |
1.1139 |
2.0860 |
2.6018 |
2.7835 |
4.6396 |
4.2850 |
4.1295 |
2.8148 |
2.7077 |
3.4592 |
| C2 |
1.5112 |
|
1.5386 |
2.5676 |
1.5211 |
2.4173 |
2.2162 |
1.1029 |
2.1598 |
2.1570 |
3.5109 |
2.8657 |
2.8221 |
2.1627 |
2.1635 |
2.1714 |
| C3 |
2.4845 |
1.5386 |
|
1.5239 |
2.5707 |
3.4984 |
2.7213 |
2.1375 |
1.0971 |
1.0966 |
2.1681 |
2.1808 |
2.1727 |
2.8176 |
3.5104 |
2.8635 |
| C4 |
3.8603 |
2.5676 |
1.5239 |
| 3.1704 |
4.8635 |
4.1078 |
2.7417 |
2.1483 |
2.1579 |
1.0928 |
1.0926 |
1.0943 |
3.5405 |
4.1634 |
2.8971 |
| C5 |
2.5073 |
1.5211 |
2.5707 |
3.1704 |
| 2.7991 |
3.5068 |
2.1584 |
3.4928 |
2.7837 |
4.1616 |
2.9037 |
3.5434 |
1.0931 |
1.0912 |
1.0915 |
| O6 |
1.2069 |
2.4173 |
3.4984 |
4.8635 |
2.7991 |
| 2.0151 |
3.0416 |
3.7295 |
3.5446 |
5.6600 |
5.1167 |
5.2053 |
2.8623 |
2.6573 |
3.8753 |
| H7 |
1.1139 |
2.2162 |
2.7213 |
4.1078 |
3.5068 |
2.0151 |
| 2.5021 |
2.3611 |
3.1171 |
4.7309 |
4.7668 |
4.2779 |
3.8323 |
3.7663 |
4.3564 |
| H8 |
2.0860 |
1.1029 |
2.1375 |
2.7417 |
2.1584 |
3.0416 |
2.5021 |
| 2.4950 |
3.0447 |
3.7351 |
3.1386 |
2.5447 |
3.0710 |
2.5217 |
2.4936 |
| H9 |
2.6018 |
2.1598 |
1.0971 |
2.1483 |
3.4928 |
3.7295 |
2.3611 |
2.4950 |
| 1.7540 |
2.4664 |
3.0721 |
2.5220 |
3.7702 |
4.3049 |
3.8743 |
| H10 |
2.7835 |
2.1570 |
1.0966 |
2.1579 |
2.7837 |
3.5446 |
3.1171 |
3.0447 |
1.7540 |
| 2.5041 |
2.5180 |
3.0747 |
2.5850 |
3.7689 |
3.1754 |
| H11 |
4.6396 |
3.5109 |
2.1681 |
1.0928 |
4.1616 |
5.6600 |
4.7309 |
3.7351 |
2.4664 |
2.5041 |
| 1.7615 |
1.7660 |
4.3673 |
5.1924 |
3.9016 |
| H12 |
4.2850 |
2.8657 |
2.1808 |
1.0926 |
2.9037 |
5.1167 |
4.7668 |
3.1386 |
3.0721 |
2.5180 |
1.7615 |
| 1.7663 |
3.1866 |
3.9112 |
2.3394 |
| H13 |
4.1295 |
2.8221 |
2.1727 |
1.0943 |
3.5434 |
5.2053 |
4.2779 |
2.5447 |
2.5220 |
3.0747 |
1.7660 |
1.7663 |
| 4.1750 |
4.3749 |
3.1792 |
| H14 |
2.8148 |
2.1627 |
2.8176 |
3.5405 |
1.0931 |
2.8623 |
3.8323 |
3.0710 |
3.7702 |
2.5850 |
4.3673 |
3.1866 |
4.1750 |
| 1.7585 |
1.7716 |
| H15 |
2.7077 |
2.1635 |
3.5104 |
4.1634 |
1.0912 |
2.6573 |
3.7663 |
2.5217 |
4.3049 |
3.7689 |
5.1924 |
3.9112 |
4.3749 |
1.7585 |
| 1.7704 |
| H16 |
3.4592 |
2.1714 |
2.8635 |
2.8971 |
1.0915 |
3.8753 |
4.3564 |
2.4936 |
3.8743 |
3.1754 |
3.9016 |
2.3394 |
3.1792 |
1.7716 |
1.7704 |
|
Maximum atom distance is 5.6600Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.102 |
|
C1 |
C2 |
C5 |
111.556 |
|
C2 |
C1 |
O6 |
125.205 |
|
C2 |
C3 |
C4 |
113.941 |
|
C3 |
C2 |
C5 |
114.320 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
104.800 |
|
C2 |
C1 |
H7 |
114.333 |
|
C2 |
C3 |
H9 |
108.905 |
|
C2 |
C3 |
H10 |
108.717 |
|
C2 |
C5 |
H14 |
110.575 |
|
C2 |
C5 |
H15 |
110.752 |
|
C2 |
C5 |
H16 |
111.362 |
|
C3 |
C2 |
H8 |
106.880 |
|
C3 |
C4 |
H11 |
110.823 |
|
C3 |
C4 |
H12 |
111.859 |
|
C3 |
C4 |
H13 |
111.104 |
|
C4 |
C3 |
H9 |
109.013 |
|
C4 |
C3 |
H10 |
109.792 |
|
C5 |
C2 |
H8 |
109.652 |
|
O6 |
C1 |
H7 |
120.462 |
|
H9 |
C3 |
H10 |
106.181 |
|
H11 |
C4 |
H12 |
107.423 |
|
H11 |
C4 |
H13 |
107.696 |
|
H12 |
C4 |
H13 |
107.747 |
|
H14 |
C5 |
H15 |
107.234 |
|
H14 |
C5 |
H16 |
108.379 |
|
H15 |
C5 |
H16 |
108.404 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.