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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
PBEPBE/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3678 |
-0.7130 |
0.1986 |
|
1.3594 |
-0.7281 |
0.2014 |
| C2 |
-0.0841 |
0.0819 |
0.3748 |
|
0.0868 |
0.0853 |
0.3734 |
| C3 |
1.0727 |
-0.6648 |
-0.3315 |
|
-1.0826 |
-0.6550 |
-0.3186 |
| C4 |
2.4659 |
-0.1485 |
0.0426 |
|
-2.4674 |
-0.1163 |
0.0552 |
| C5 |
-0.2538 |
1.5386 |
-0.0581 |
|
0.2732 |
1.5344 |
-0.0780 |
| O6 |
-2.4200 |
-0.2685 |
-0.2125 |
|
2.4154 |
-0.3021 |
-0.2198 |
| H7 |
-1.2703 |
-1.7993 |
0.4866 |
|
1.2494 |
-1.8094 |
0.5031 |
| H8 |
0.1270 |
0.0349 |
1.4661 |
|
-0.1199 |
0.0544 |
1.4661 |
| H9 |
1.0052 |
-1.7411 |
-0.0850 |
|
-1.0277 |
-1.7290 |
-0.0592 |
| H10 |
0.9250 |
-0.5904 |
-1.4247 |
|
-0.9389 |
-0.5958 |
-1.4133 |
| H11 |
3.2506 |
-0.7316 |
-0.4653 |
|
-3.2618 |
-0.6955 |
-0.4421 |
| H12 |
2.6016 |
0.9070 |
-0.2425 |
|
-2.5908 |
0.9373 |
-0.2422 |
| H13 |
2.6395 |
-0.2268 |
1.1293 |
|
-2.6370 |
-0.1791 |
1.1436 |
| H14 |
-0.4235 |
1.6015 |
-1.1453 |
|
0.4387 |
1.5818 |
-1.1667 |
| H15 |
-1.1280 |
1.9915 |
0.4330 |
|
1.1553 |
1.9820 |
0.4036 |
| H16 |
0.6355 |
2.1377 |
0.1889 |
|
-0.6073 |
2.1479 |
0.1654 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5201 |
2.4979 |
3.8782 |
2.5252 |
1.2140 |
1.1280 |
2.0977 |
2.6016 |
2.8119 |
4.6659 |
4.3099 |
4.1426 |
2.8381 |
2.7253 |
3.4843 |
| C2 |
1.5201 |
|
1.5474 |
2.5818 |
1.5291 |
2.4340 |
2.2267 |
1.1125 |
2.1728 |
2.1699 |
3.5338 |
2.8766 |
2.8430 |
2.1760 |
2.1772 |
2.1861 |
| C3 |
2.4979 |
1.5474 |
|
1.5322 |
2.5864 |
3.5172 |
2.7287 |
2.1483 |
1.1062 |
1.1057 |
2.1831 |
2.1945 |
2.1865 |
2.8349 |
3.5333 |
2.8838 |
| C4 |
3.8782 |
2.5818 |
1.5322 |
| 3.2020 |
4.8941 |
4.1087 |
2.7441 |
2.1649 |
2.1733 |
1.1017 |
1.1017 |
1.1033 |
3.5808 |
4.2010 |
2.9323 |
| C5 |
2.5252 |
1.5291 |
2.5864 |
3.2020 |
| 2.8252 |
3.5315 |
2.1747 |
3.5131 |
2.7910 |
4.1953 |
2.9302 |
3.5913 |
1.1022 |
1.1003 |
1.1004 |
| O6 |
1.2140 |
2.4340 |
3.5172 |
4.8941 |
2.8252 |
| 2.0382 |
3.0655 |
3.7305 |
3.5724 |
5.6951 |
5.1574 |
5.2346 |
2.8901 |
2.6821 |
3.9099 |
| H7 |
1.1280 |
2.2267 |
2.7287 |
4.1087 |
3.5315 |
2.0382 |
| 2.5053 |
2.3468 |
3.1518 |
4.7418 |
4.7798 |
4.2629 |
3.8659 |
3.7939 |
4.3842 |
| H8 |
2.0977 |
1.1125 |
2.1483 |
2.7441 |
2.1747 |
3.0655 |
2.5053 |
| 2.5162 |
3.0634 |
3.7516 |
3.1310 |
2.5484 |
3.0946 |
2.5438 |
2.5123 |
| H9 |
2.6016 |
2.1728 |
1.1062 |
2.1649 |
3.5131 |
3.7305 |
2.3468 |
2.5162 |
| 1.7679 |
2.4912 |
3.0961 |
2.5375 |
3.7866 |
4.3303 |
3.9061 |
| H10 |
2.8119 |
2.1699 |
1.1057 |
2.1733 |
2.7910 |
3.5724 |
3.1518 |
3.0634 |
1.7679 |
| 2.5198 |
2.5399 |
3.0976 |
2.5886 |
3.7858 |
3.1828 |
| H11 |
4.6659 |
3.5338 |
2.1831 |
1.1017 |
4.1953 |
5.6951 |
4.7418 |
3.7516 |
2.4912 |
2.5198 |
| 1.7765 |
1.7808 |
4.4051 |
5.2340 |
3.9370 |
| H12 |
4.3099 |
2.8766 |
2.1945 |
1.1017 |
2.9302 |
5.1574 |
4.7798 |
3.1310 |
3.0961 |
2.5399 |
1.7765 |
| 1.7801 |
3.2324 |
3.9424 |
2.3593 |
| H13 |
4.1426 |
2.8430 |
2.1865 |
1.1033 |
3.5913 |
5.2346 |
4.2629 |
2.5484 |
2.5375 |
3.0976 |
1.7808 |
1.7801 |
| 4.2306 |
4.4272 |
3.2391 |
| H14 |
2.8381 |
2.1760 |
2.8349 |
3.5808 |
1.1022 |
2.8901 |
3.8659 |
3.0946 |
3.7866 |
2.5886 |
4.4051 |
3.2324 |
4.2306 |
| 1.7719 |
1.7858 |
| H15 |
2.7253 |
2.1772 |
3.5333 |
4.2010 |
1.1003 |
2.6821 |
3.7939 |
2.5438 |
4.3303 |
3.7858 |
5.2340 |
3.9424 |
4.4272 |
1.7719 |
| 1.7863 |
| H16 |
3.4843 |
2.1861 |
2.8838 |
2.9323 |
1.1004 |
3.9099 |
4.3842 |
2.5123 |
3.9061 |
3.1828 |
3.9370 |
2.3593 |
3.2391 |
1.7858 |
1.7863 |
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Maximum atom distance is 5.6951Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.030 |
|
C1 |
C2 |
C5 |
111.816 |
|
C2 |
C1 |
O6 |
125.428 |
|
C2 |
C3 |
C4 |
113.933 |
|
C3 |
C2 |
C5 |
114.420 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
104.588 |
|
C2 |
C1 |
H7 |
113.639 |
|
C2 |
C3 |
H9 |
108.791 |
|
C2 |
C3 |
H10 |
108.599 |
|
C2 |
C5 |
H14 |
110.529 |
|
C2 |
C5 |
H15 |
110.733 |
|
C2 |
C5 |
H16 |
111.439 |
|
C3 |
C2 |
H8 |
106.590 |
|
C3 |
C4 |
H11 |
110.897 |
|
C3 |
C4 |
H12 |
111.816 |
|
C3 |
C4 |
H13 |
111.078 |
|
C4 |
C3 |
H9 |
109.207 |
|
C4 |
C3 |
H10 |
109.892 |
|
C5 |
C2 |
H8 |
109.812 |
|
O6 |
C1 |
H7 |
120.932 |
|
H9 |
C3 |
H10 |
106.121 |
|
H11 |
C4 |
H12 |
107.462 |
|
H11 |
C4 |
H13 |
107.727 |
|
H12 |
C4 |
H13 |
107.672 |
|
H14 |
C5 |
H15 |
107.125 |
|
H14 |
C5 |
H16 |
108.344 |
|
H15 |
C5 |
H16 |
108.531 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.