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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
CISD/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3691 |
-0.7171 |
0.1993 |
|
1.3624 |
-0.7295 |
0.2003 |
| C2 |
-0.0789 |
0.0599 |
0.4110 |
|
0.0821 |
0.0644 |
0.4096 |
| C3 |
1.0707 |
-0.6809 |
-0.3220 |
|
-1.0801 |
-0.6731 |
-0.3065 |
| C4 |
2.4676 |
-0.1201 |
0.0251 |
|
-2.4686 |
-0.0925 |
0.0418 |
| C5 |
-0.2562 |
1.5137 |
-0.0580 |
|
0.2725 |
1.5099 |
-0.0794 |
| O6 |
-2.4130 |
-0.2365 |
-0.2286 |
|
2.4088 |
-0.2661 |
-0.2403 |
| H7 |
-1.2989 |
-1.7827 |
0.4647 |
|
1.2821 |
-1.7908 |
0.4800 |
| H8 |
0.1380 |
0.0354 |
1.4859 |
|
-0.1283 |
0.0563 |
1.4862 |
| H9 |
1.0386 |
-1.7416 |
-0.0542 |
|
-1.0580 |
-1.7306 |
-0.0251 |
| H10 |
0.8985 |
-0.6110 |
-1.3994 |
|
-0.9140 |
-0.6192 |
-1.3857 |
| H11 |
3.2455 |
-0.6973 |
-0.4778 |
|
-3.2559 |
-0.6675 |
-0.4487 |
| H12 |
2.5610 |
0.9201 |
-0.2868 |
|
-2.5525 |
0.9446 |
-0.2831 |
| H13 |
2.6405 |
-0.1753 |
1.1020 |
|
-2.6353 |
-0.1317 |
1.1204 |
| H14 |
-0.4321 |
1.5348 |
-1.1345 |
|
0.4418 |
1.5150 |
-1.1572 |
| H15 |
-1.1190 |
1.9664 |
0.4297 |
|
1.1432 |
1.9593 |
0.3970 |
| H16 |
0.6272 |
2.1099 |
0.1674 |
|
-0.6029 |
2.1187 |
0.1436 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5209 |
2.4951 |
3.8868 |
2.5062 |
1.2263 |
1.1004 |
2.1197 |
2.6289 |
2.7766 |
4.6641 |
4.2852 |
4.1456 |
2.7799 |
2.7049 |
3.4609 |
| C2 |
1.5209 |
|
1.5516 |
2.5819 |
1.5378 |
2.4383 |
2.2106 |
1.0969 |
2.1704 |
2.1640 |
3.5235 |
2.8628 |
2.8157 |
2.1653 |
2.1718 |
2.1818 |
| C3 |
2.4951 |
1.5516 |
|
1.5448 |
2.5781 |
3.5132 |
2.7291 |
2.1568 |
1.0945 |
1.0933 |
2.1805 |
2.1876 |
2.1790 |
2.7978 |
3.5168 |
2.8679 |
| C4 |
3.8868 |
2.5819 |
1.5448 |
| 3.1774 |
4.8886 |
4.1406 |
2.7542 |
2.1628 |
2.1754 |
1.0914 |
1.0900 |
1.0921 |
3.5344 |
4.1691 |
2.8949 |
| C5 |
2.5062 |
1.5378 |
2.5781 |
3.1774 |
| 2.7828 |
3.4967 |
2.1736 |
3.5034 |
2.7653 |
4.1626 |
2.8882 |
3.5482 |
1.0910 |
1.0896 |
1.0894 |
| O6 |
1.2263 |
2.4383 |
3.5132 |
4.8886 |
2.7828 |
| 2.0280 |
3.0857 |
3.7695 |
3.5323 |
5.6827 |
5.1071 |
5.2262 |
2.8075 |
2.6383 |
3.8607 |
| H7 |
1.1004 |
2.2106 |
2.7291 |
4.1406 |
3.4967 |
2.0280 |
| 2.5324 |
2.3947 |
3.1107 |
4.7663 |
4.7717 |
4.3022 |
3.7835 |
3.7536 |
4.3533 |
| H8 |
2.1197 |
1.0969 |
2.1568 |
2.7542 |
2.1736 |
3.0857 |
2.5324 |
| 2.5181 |
3.0531 |
3.7483 |
3.1299 |
2.5405 |
3.0725 |
2.5347 |
2.5063 |
| H9 |
2.6289 |
2.1704 |
1.0945 |
2.1628 |
3.5034 |
3.7695 |
2.3947 |
2.5181 |
| 1.7628 |
2.4780 |
3.0752 |
2.5212 |
3.7503 |
4.3173 |
3.8798 |
| H10 |
2.7766 |
2.1640 |
1.0933 |
2.1754 |
2.7653 |
3.5323 |
3.1107 |
3.0531 |
1.7628 |
| 2.5229 |
2.5192 |
3.0792 |
2.5387 |
3.7495 |
3.1515 |
| H11 |
4.6641 |
3.5235 |
2.1805 |
1.0914 |
4.1626 |
5.6827 |
4.7663 |
3.7483 |
2.4780 |
2.5229 |
| 1.7667 |
1.7704 |
4.3518 |
5.1931 |
3.8926 |
| H12 |
4.2852 |
2.8628 |
2.1876 |
1.0900 |
2.8882 |
5.1071 |
4.7717 |
3.1299 |
3.0752 |
2.5192 |
1.7667 |
| 1.7706 |
3.1711 |
3.8924 |
2.3155 |
| H13 |
4.1456 |
2.8157 |
2.1790 |
1.0921 |
3.5482 |
5.2262 |
4.3022 |
2.5405 |
2.5212 |
3.0792 |
1.7704 |
1.7706 |
| 4.1675 |
4.3787 |
3.1858 |
| H14 |
2.7799 |
2.1653 |
2.7978 |
3.5344 |
1.0910 |
2.8075 |
3.7835 |
3.0725 |
3.7503 |
2.5387 |
4.3518 |
3.1711 |
4.1675 |
| 1.7621 |
1.7743 |
| H15 |
2.7049 |
2.1718 |
3.5168 |
4.1691 |
1.0896 |
2.6383 |
3.7536 |
2.5347 |
4.3173 |
3.7495 |
5.1931 |
3.8924 |
4.3787 |
1.7621 |
| 1.7716 |
| H16 |
3.4609 |
2.1818 |
2.8679 |
2.8949 |
1.0894 |
3.8607 |
4.3533 |
2.5063 |
3.8798 |
3.1515 |
3.8926 |
2.3155 |
3.1858 |
1.7743 |
1.7716 |
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Maximum atom distance is 5.6827Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.593 |
|
C1 |
C2 |
C5 |
110.041 |
|
C2 |
C1 |
O6 |
124.783 |
|
C2 |
C3 |
C4 |
112.986 |
|
C3 |
C2 |
C5 |
113.124 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.017 |
|
C2 |
C1 |
H7 |
114.019 |
|
C2 |
C3 |
H9 |
108.990 |
|
C2 |
C3 |
H10 |
108.564 |
|
C2 |
C5 |
H14 |
109.741 |
|
C2 |
C5 |
H15 |
110.339 |
|
C2 |
C5 |
H16 |
111.147 |
|
C3 |
C2 |
H8 |
107.804 |
|
C3 |
C4 |
H11 |
110.426 |
|
C3 |
C4 |
H12 |
111.077 |
|
C3 |
C4 |
H13 |
110.267 |
|
C4 |
C3 |
H9 |
108.865 |
|
C4 |
C3 |
H10 |
109.914 |
|
C5 |
C2 |
H8 |
110.050 |
|
O6 |
C1 |
H7 |
121.197 |
|
H9 |
C3 |
H10 |
107.365 |
|
H11 |
C4 |
H12 |
108.169 |
|
H11 |
C4 |
H13 |
108.351 |
|
H12 |
C4 |
H13 |
108.468 |
|
H14 |
C5 |
H15 |
107.816 |
|
H14 |
C5 |
H16 |
108.930 |
|
H15 |
C5 |
H16 |
108.792 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.