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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
B3LYPultrafine/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3658 |
-0.7193 |
0.1932 |
|
1.3578 |
-0.7336 |
0.1954 |
| C2 |
-0.0786 |
0.0636 |
0.3997 |
|
0.0813 |
0.0673 |
0.3985 |
| C3 |
1.0776 |
-0.6750 |
-0.3302 |
|
-1.0873 |
-0.6656 |
-0.3171 |
| C4 |
2.4707 |
-0.1225 |
0.0358 |
|
-2.4718 |
-0.0918 |
0.0489 |
| C5 |
-0.2611 |
1.5174 |
-0.0610 |
|
0.2793 |
1.5133 |
-0.0802 |
| O6 |
-2.4245 |
-0.2438 |
-0.2137 |
|
2.4203 |
-0.2761 |
-0.2221 |
| H7 |
-1.2687 |
-1.7956 |
0.4485 |
|
1.2488 |
-1.8056 |
0.4638 |
| H8 |
0.1392 |
0.0301 |
1.4805 |
|
-0.1317 |
0.0493 |
1.4807 |
| H9 |
1.0367 |
-1.7424 |
-0.0723 |
|
-1.0582 |
-1.7303 |
-0.0467 |
| H10 |
0.9151 |
-0.5944 |
-1.4125 |
|
-0.9291 |
-0.5998 |
-1.4011 |
| H11 |
3.2556 |
-0.6878 |
-0.4786 |
|
-3.2660 |
-0.6534 |
-0.4552 |
| H12 |
2.5658 |
0.9292 |
-0.2517 |
|
-2.5554 |
0.9576 |
-0.2507 |
| H13 |
2.6423 |
-0.2019 |
1.1158 |
|
-2.6392 |
-0.1563 |
1.1305 |
| H14 |
-0.4269 |
1.5457 |
-1.1432 |
|
0.4402 |
1.5267 |
-1.1635 |
| H15 |
-1.1382 |
1.9601 |
0.4196 |
|
1.1640 |
1.9508 |
0.3909 |
| H16 |
0.6174 |
2.1225 |
0.1783 |
|
-0.5906 |
2.1319 |
0.1559 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5207 |
2.4992 |
3.8858 |
2.5075 |
1.2299 |
1.1104 |
2.1175 |
2.6248 |
2.7922 |
4.6700 |
4.2863 |
4.1453 |
2.7924 |
2.6985 |
3.4654 |
| C2 |
1.5207 |
|
1.5540 |
2.5818 |
1.5359 |
2.4442 |
2.2080 |
1.1031 |
2.1745 |
2.1689 |
3.5288 |
2.8576 |
2.8261 |
2.1676 |
2.1725 |
2.1846 |
| C3 |
2.4992 |
1.5540 |
|
1.5427 |
2.5828 |
3.5305 |
2.7142 |
2.1579 |
1.0989 |
1.0974 |
2.1831 |
2.1896 |
2.1824 |
2.8028 |
3.5235 |
2.8803 |
| C4 |
3.8858 |
2.5818 |
1.5427 |
| 3.1877 |
4.9031 |
4.1173 |
2.7471 |
2.1662 |
2.1773 |
1.0955 |
1.0945 |
1.0964 |
3.5453 |
4.1843 |
2.9147 |
| C5 |
2.5075 |
1.5359 |
2.5828 |
3.1877 |
| 2.7939 |
3.5001 |
2.1791 |
3.5087 |
2.7694 |
4.1718 |
2.8937 |
3.5736 |
1.0952 |
1.0937 |
1.0932 |
| O6 |
1.2299 |
2.4442 |
3.5305 |
4.9031 |
2.7939 |
| 2.0451 |
3.0851 |
3.7744 |
3.5655 |
5.7036 |
5.1265 |
5.2385 |
2.8385 |
2.6292 |
3.8739 |
| H7 |
1.1104 |
2.2080 |
2.7142 |
4.1173 |
3.5001 |
2.0451 |
| 2.5259 |
2.3641 |
3.1104 |
4.7492 |
4.7558 |
4.2756 |
3.7955 |
3.7580 |
4.3568 |
| H8 |
2.1175 |
1.1031 |
2.1579 |
2.7471 |
2.1791 |
3.0851 |
2.5259 |
| 2.5217 |
3.0597 |
3.7504 |
3.1141 |
2.5402 |
3.0825 |
2.5460 |
2.5105 |
| H9 |
2.6248 |
2.1745 |
1.0989 |
2.1662 |
3.5087 |
3.7744 |
2.3641 |
2.5217 |
| 1.7689 |
2.4901 |
3.0835 |
2.5225 |
3.7551 |
4.3221 |
3.8957 |
| H10 |
2.7922 |
2.1689 |
1.0974 |
2.1773 |
2.7694 |
3.5655 |
3.1104 |
3.0597 |
1.7689 |
| 2.5217 |
2.5286 |
3.0871 |
2.5403 |
3.7547 |
3.1624 |
| H11 |
4.6700 |
3.5288 |
2.1831 |
1.0955 |
4.1718 |
5.7036 |
4.7492 |
3.7504 |
2.4901 |
2.5217 |
| 1.7726 |
1.7761 |
4.3578 |
5.2080 |
3.9101 |
| H12 |
4.2863 |
2.8576 |
2.1896 |
1.0945 |
2.8937 |
5.1265 |
4.7558 |
3.1141 |
3.0835 |
2.5286 |
1.7726 |
| 1.7763 |
3.1829 |
3.9029 |
2.3249 |
| H13 |
4.1453 |
2.8261 |
2.1824 |
1.0964 |
3.5736 |
5.2385 |
4.2756 |
2.5402 |
2.5225 |
3.0871 |
1.7761 |
1.7763 |
| 4.1925 |
4.4103 |
3.2221 |
| H14 |
2.7924 |
2.1676 |
2.8028 |
3.5453 |
1.0952 |
2.8385 |
3.7955 |
3.0825 |
3.7551 |
2.5403 |
4.3578 |
3.1829 |
4.1925 |
| 1.7664 |
1.7804 |
| H15 |
2.6985 |
2.1725 |
3.5235 |
4.1843 |
1.0937 |
2.6292 |
3.7580 |
2.5460 |
4.3221 |
3.7547 |
5.2080 |
3.9029 |
4.4103 |
1.7664 |
| 1.7796 |
| H16 |
3.4654 |
2.1846 |
2.8803 |
2.9147 |
1.0932 |
3.8739 |
4.3568 |
2.5105 |
3.8957 |
3.1624 |
3.9101 |
2.3249 |
3.2221 |
1.7804 |
1.7796 |
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Maximum atom distance is 5.7036Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.744 |
|
C1 |
C2 |
C5 |
110.243 |
|
C2 |
C1 |
O6 |
125.072 |
|
C2 |
C3 |
C4 |
112.969 |
|
C3 |
C2 |
C5 |
113.417 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
106.528 |
|
C2 |
C1 |
H7 |
113.189 |
|
C2 |
C3 |
H9 |
108.891 |
|
C2 |
C3 |
H10 |
108.549 |
|
C2 |
C5 |
H14 |
109.802 |
|
C2 |
C5 |
H15 |
110.279 |
|
C2 |
C5 |
H16 |
111.272 |
|
C3 |
C2 |
H8 |
107.392 |
|
C3 |
C4 |
H11 |
110.533 |
|
C3 |
C4 |
H12 |
111.114 |
|
C3 |
C4 |
H13 |
110.434 |
|
C4 |
C3 |
H9 |
109.012 |
|
C4 |
C3 |
H10 |
109.965 |
|
C5 |
C2 |
H8 |
110.245 |
|
O6 |
C1 |
H7 |
121.739 |
|
H9 |
C3 |
H10 |
107.292 |
|
H11 |
C4 |
H12 |
108.073 |
|
H11 |
C4 |
H13 |
108.246 |
|
H12 |
C4 |
H13 |
108.345 |
|
H14 |
C5 |
H15 |
107.597 |
|
H14 |
C5 |
H16 |
108.883 |
|
H15 |
C5 |
H16 |
108.920 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.