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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
CCD/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3722 |
-0.6926 |
0.2183 |
|
1.3657 |
-0.7050 |
0.2193 |
| C2 |
-0.0843 |
0.0759 |
0.4055 |
|
0.0874 |
0.0798 |
0.4041 |
| C3 |
1.0449 |
-0.6874 |
-0.3038 |
|
-1.0540 |
-0.6795 |
-0.2900 |
| C4 |
2.4367 |
-0.1447 |
0.0077 |
|
-2.4381 |
-0.1178 |
0.0223 |
| C5 |
-0.2245 |
1.5221 |
-0.0486 |
|
0.2408 |
1.5189 |
-0.0681 |
| O6 |
-2.3816 |
-0.2471 |
-0.2594 |
|
2.3773 |
-0.2763 |
-0.2690 |
| H7 |
-1.3317 |
-1.7471 |
0.5509 |
|
1.3155 |
-1.7549 |
0.5648 |
| H8 |
0.1246 |
0.0425 |
1.4822 |
|
-0.1161 |
0.0616 |
1.4822 |
| H9 |
0.9991 |
-1.7401 |
-0.0132 |
|
-1.0181 |
-1.7291 |
0.0130 |
| H10 |
0.8671 |
-0.6545 |
-1.3820 |
|
-0.8816 |
-0.6614 |
-1.3694 |
| H11 |
3.2050 |
-0.7526 |
-0.4691 |
|
-3.2156 |
-0.7228 |
-0.4431 |
| H12 |
2.5577 |
0.8778 |
-0.3471 |
|
-2.5498 |
0.9017 |
-0.3441 |
| H13 |
2.6234 |
-0.1512 |
1.0828 |
|
-2.6190 |
-0.1094 |
1.0984 |
| H14 |
-0.3888 |
1.5685 |
-1.1254 |
|
0.3998 |
1.5505 |
-1.1462 |
| H15 |
-1.0771 |
1.9977 |
0.4322 |
|
1.1012 |
1.9907 |
0.4025 |
| H16 |
0.6693 |
2.0959 |
0.1894 |
|
-0.6453 |
2.1052 |
0.1678 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5114 |
2.4729 |
3.8539 |
2.5087 |
1.2023 |
1.1065 |
2.0924 |
2.6027 |
2.7526 |
4.6290 |
4.2697 |
4.1237 |
2.8081 |
2.7149 |
3.4561 |
| C2 |
1.5114 |
|
1.5365 |
2.5618 |
1.5223 |
2.4132 |
2.2137 |
1.0973 |
2.1557 |
2.1526 |
3.5030 |
2.8618 |
2.8003 |
2.1597 |
2.1632 |
2.1668 |
| C3 |
2.4729 |
1.5365 |
|
1.5260 |
2.5609 |
3.4550 |
2.7389 |
2.1376 |
1.0931 |
1.0933 |
2.1674 |
2.1772 |
2.1683 |
2.7963 |
3.5006 |
2.8515 |
| C4 |
3.8539 |
2.5618 |
1.5260 |
| 3.1406 |
4.8268 |
4.1308 |
2.7487 |
2.1477 |
2.1575 |
1.0895 |
1.0891 |
1.0912 |
3.4932 |
4.1372 |
2.8596 |
| C5 |
2.5087 |
1.5223 |
2.5609 |
3.1406 |
| 2.7978 |
3.5033 |
2.1574 |
3.4843 |
2.7761 |
4.1367 |
2.8713 |
3.4914 |
1.0902 |
1.0883 |
1.0884 |
| O6 |
1.2023 |
2.4132 |
3.4550 |
4.8268 |
2.7978 |
| 2.0023 |
3.0656 |
3.7039 |
3.4612 |
5.6133 |
5.0665 |
5.1827 |
2.8315 |
2.6868 |
3.8728 |
| H7 |
1.1065 |
2.2137 |
2.7389 |
4.1308 |
3.5033 |
2.0023 |
| 2.4881 |
2.3981 |
3.1248 |
4.7551 |
4.7774 |
4.2979 |
3.8330 |
3.7553 |
4.3478 |
| H8 |
2.0924 |
1.0973 |
2.1376 |
2.7487 |
2.1574 |
3.0656 |
2.4881 |
| 2.4857 |
3.0398 |
3.7321 |
3.1566 |
2.5379 |
3.0646 |
2.5237 |
2.4868 |
| H9 |
2.6027 |
2.1557 |
1.0931 |
2.1477 |
3.4843 |
3.7039 |
2.3981 |
2.4857 |
| 1.7520 |
2.4595 |
3.0650 |
2.5228 |
3.7563 |
4.2989 |
3.8555 |
| H10 |
2.7526 |
2.1526 |
1.0933 |
2.1575 |
2.7761 |
3.4612 |
3.1248 |
3.0398 |
1.7520 |
| 2.5118 |
2.5054 |
3.0681 |
2.5660 |
3.7556 |
3.1738 |
| H11 |
4.6290 |
3.5030 |
2.1674 |
1.0895 |
4.1367 |
5.6133 |
4.7551 |
3.7321 |
2.4595 |
2.5118 |
| 1.7584 |
1.7631 |
4.3282 |
5.1684 |
3.8701 |
| H12 |
4.2697 |
2.8618 |
2.1772 |
1.0891 |
2.8713 |
5.0665 |
4.7774 |
3.1566 |
3.0650 |
2.5054 |
1.7584 |
| 1.7629 |
3.1248 |
3.8824 |
2.3103 |
| H13 |
4.1237 |
2.8003 |
2.1683 |
1.0912 |
3.4914 |
5.1827 |
4.2979 |
2.5379 |
2.5228 |
3.0681 |
1.7631 |
1.7629 |
| 4.1117 |
4.3283 |
3.1090 |
| H14 |
2.8081 |
2.1597 |
2.7963 |
3.4932 |
1.0902 |
2.8315 |
3.8330 |
3.0646 |
3.7563 |
2.5660 |
4.3282 |
3.1248 |
4.1117 |
| 1.7562 |
1.7682 |
| H15 |
2.7149 |
2.1632 |
3.5006 |
4.1372 |
1.0883 |
2.6868 |
3.7553 |
2.5237 |
4.2989 |
3.7556 |
5.1684 |
3.8824 |
4.3283 |
1.7562 |
| 1.7659 |
| H16 |
3.4561 |
2.1668 |
2.8515 |
2.8596 |
1.0884 |
3.8728 |
4.3478 |
2.4868 |
3.8555 |
3.1738 |
3.8701 |
2.3103 |
3.1090 |
1.7682 |
1.7659 |
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Maximum atom distance is 5.6133Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.449 |
|
C1 |
C2 |
C5 |
111.573 |
|
C2 |
C1 |
O6 |
125.179 |
|
C2 |
C3 |
C4 |
113.543 |
|
C3 |
C2 |
C5 |
113.695 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.565 |
|
C2 |
C1 |
H7 |
114.591 |
|
C2 |
C3 |
H9 |
108.962 |
|
C2 |
C3 |
H10 |
108.706 |
|
C2 |
C5 |
H14 |
110.421 |
|
C2 |
C5 |
H15 |
110.821 |
|
C2 |
C5 |
H16 |
111.098 |
|
C3 |
C2 |
H8 |
107.331 |
|
C3 |
C4 |
H11 |
110.821 |
|
C3 |
C4 |
H12 |
111.637 |
|
C3 |
C4 |
H13 |
110.793 |
|
C4 |
C3 |
H9 |
109.055 |
|
C4 |
C3 |
H10 |
109.814 |
|
C5 |
C2 |
H8 |
109.827 |
|
O6 |
C1 |
H7 |
120.226 |
|
H9 |
C3 |
H10 |
106.520 |
|
H11 |
C4 |
H12 |
107.634 |
|
H11 |
C4 |
H13 |
107.893 |
|
H12 |
C4 |
H13 |
107.908 |
|
H14 |
C5 |
H15 |
107.443 |
|
H14 |
C5 |
H16 |
108.504 |
|
H15 |
C5 |
H16 |
108.440 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.