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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
BLYP/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3758 |
-0.7252 |
0.2008 |
|
1.3675 |
-0.7398 |
0.2036 |
| C2 |
-0.0865 |
0.0780 |
0.3776 |
|
0.0888 |
0.0810 |
0.3765 |
| C3 |
1.0914 |
-0.6699 |
-0.3411 |
|
-1.1008 |
-0.6601 |
-0.3301 |
| C4 |
2.4960 |
-0.1474 |
0.0485 |
|
-2.4974 |
-0.1163 |
0.0590 |
| C5 |
-0.2558 |
1.5510 |
-0.0611 |
|
0.2745 |
1.5470 |
-0.0785 |
| O6 |
-2.4625 |
-0.2668 |
-0.2090 |
|
2.4583 |
-0.2991 |
-0.2150 |
| H7 |
-1.2882 |
-1.8077 |
0.4737 |
|
1.2678 |
-1.8182 |
0.4883 |
| H8 |
0.1341 |
0.0403 |
1.4694 |
|
-0.1282 |
0.0575 |
1.4693 |
| H9 |
1.0289 |
-1.7494 |
-0.1005 |
|
-1.0505 |
-1.7376 |
-0.0782 |
| H10 |
0.9482 |
-0.5833 |
-1.4351 |
|
-0.9606 |
-0.5869 |
-1.4254 |
| H11 |
3.2829 |
-0.7294 |
-0.4612 |
|
-3.2933 |
-0.6941 |
-0.4416 |
| H12 |
2.6307 |
0.9109 |
-0.2308 |
|
-2.6203 |
0.9405 |
-0.2311 |
| H13 |
2.6633 |
-0.2347 |
1.1371 |
|
-2.6617 |
-0.1900 |
1.1491 |
| H14 |
-0.4429 |
1.6132 |
-1.1466 |
|
0.4583 |
1.5954 |
-1.1653 |
| H15 |
-1.1172 |
2.0138 |
0.4461 |
|
1.1433 |
2.0046 |
0.4206 |
| H16 |
0.6442 |
2.1420 |
0.1715 |
|
-0.6173 |
2.1514 |
0.1510 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5293 |
2.5266 |
3.9176 |
2.5503 |
1.2487 |
1.1198 |
2.1154 |
2.6310 |
2.8455 |
4.7055 |
4.3492 |
4.1751 |
2.8556 |
2.7621 |
3.5074 |
| C2 |
1.5293 |
|
1.5695 |
2.6131 |
1.5462 |
2.4716 |
2.2382 |
1.1144 |
2.1937 |
2.1895 |
3.5649 |
2.9064 |
2.8698 |
2.1926 |
2.1942 |
2.1992 |
| C3 |
2.5266 |
1.5695 |
|
1.5484 |
2.6127 |
3.5791 |
2.7606 |
2.1676 |
1.1077 |
1.1067 |
2.1956 |
2.2092 |
2.2013 |
2.8663 |
3.5637 |
2.8931 |
| C4 |
3.9176 |
2.6131 |
1.5484 |
| 3.2356 |
4.9666 |
4.1542 |
2.7627 |
2.1774 |
2.1879 |
1.1036 |
1.1028 |
1.1049 |
3.6284 |
4.2289 |
2.9472 |
| C5 |
2.5503 |
1.5462 |
2.6127 |
3.2356 |
| 2.8628 |
3.5543 |
2.1856 |
3.5419 |
2.8095 |
4.2289 |
2.9615 |
3.6257 |
1.1033 |
1.1015 |
1.1015 |
| O6 |
1.2487 |
2.4716 |
3.5791 |
4.9666 |
2.8628 |
| 2.0541 |
3.1071 |
3.7947 |
3.6382 |
5.7695 |
5.2277 |
5.2998 |
2.9142 |
2.7277 |
3.9495 |
| H7 |
1.1198 |
2.2382 |
2.7606 |
4.1542 |
3.5543 |
2.0541 |
| 2.5356 |
2.3879 |
3.1850 |
4.7887 |
4.8213 |
4.3046 |
3.8785 |
3.8254 |
4.4074 |
| H8 |
2.1154 |
1.1144 |
2.1676 |
2.7627 |
2.1856 |
3.1071 |
2.5356 |
| 2.5432 |
3.0802 |
3.7728 |
3.1435 |
2.5657 |
3.1066 |
2.5510 |
2.5223 |
| H9 |
2.6310 |
2.1937 |
1.1077 |
2.1774 |
3.5419 |
3.7947 |
2.3879 |
2.5432 |
| 1.7740 |
2.5002 |
3.1081 |
2.5490 |
3.8168 |
4.3665 |
3.9198 |
| H10 |
2.8455 |
2.1895 |
1.1067 |
2.1879 |
2.8095 |
3.6382 |
3.1850 |
3.0802 |
1.7740 |
| 2.5339 |
2.5522 |
3.1112 |
2.6160 |
3.8144 |
3.1782 |
| H11 |
4.7055 |
3.5649 |
2.1956 |
1.1036 |
4.2289 |
5.7695 |
4.7887 |
3.7728 |
2.5002 |
2.5339 |
| 1.7802 |
1.7842 |
4.4542 |
5.2640 |
3.9508 |
| H12 |
4.3492 |
2.9064 |
2.2092 |
1.1028 |
2.9615 |
5.2277 |
4.8213 |
3.1435 |
3.1081 |
2.5522 |
1.7802 |
| 1.7846 |
3.2832 |
3.9650 |
2.3715 |
| H13 |
4.1751 |
2.8698 |
2.2013 |
1.1049 |
3.6257 |
5.2998 |
4.3046 |
2.5657 |
2.5490 |
3.1112 |
1.7842 |
1.7846 |
| 4.2754 |
4.4526 |
3.2647 |
| H14 |
2.8556 |
2.1926 |
2.8663 |
3.6284 |
1.1033 |
2.9142 |
3.8785 |
3.1066 |
3.8168 |
2.6160 |
4.4542 |
3.2832 |
4.2754 |
| 1.7754 |
1.7885 |
| H15 |
2.7621 |
2.1942 |
3.5637 |
4.2289 |
1.1015 |
2.7277 |
3.8254 |
2.5510 |
4.3665 |
3.8144 |
5.2640 |
3.9650 |
4.4526 |
1.7754 |
| 1.7872 |
| H16 |
3.5074 |
2.1992 |
2.8931 |
2.9472 |
1.1015 |
3.9495 |
4.4074 |
2.5223 |
3.9198 |
3.1782 |
3.9508 |
2.3715 |
3.2647 |
1.7885 |
1.7872 |
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Maximum atom distance is 5.7695Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.234 |
|
C1 |
C2 |
C5 |
112.037 |
|
C2 |
C1 |
O6 |
125.370 |
|
C2 |
C3 |
C4 |
113.872 |
|
C3 |
C2 |
C5 |
113.969 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.209 |
|
C2 |
C1 |
H7 |
114.435 |
|
C2 |
C3 |
H9 |
108.818 |
|
C2 |
C3 |
H10 |
108.559 |
|
C2 |
C5 |
H14 |
110.576 |
|
C2 |
C5 |
H15 |
110.809 |
|
C2 |
C5 |
H16 |
111.204 |
|
C3 |
C2 |
H8 |
106.494 |
|
C3 |
C4 |
H11 |
110.651 |
|
C3 |
C4 |
H12 |
111.773 |
|
C3 |
C4 |
H13 |
111.018 |
|
C4 |
C3 |
H9 |
108.989 |
|
C4 |
C3 |
H10 |
109.861 |
|
C5 |
C2 |
H8 |
109.386 |
|
O6 |
C1 |
H7 |
120.194 |
|
H9 |
C3 |
H10 |
106.477 |
|
H11 |
C4 |
H12 |
107.579 |
|
H11 |
C4 |
H13 |
107.781 |
|
H12 |
C4 |
H13 |
107.870 |
|
H14 |
C5 |
H15 |
107.264 |
|
H14 |
C5 |
H16 |
108.423 |
|
H15 |
C5 |
H16 |
108.437 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.