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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
MP2/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3800 |
-0.6870 |
0.2282 |
|
1.3736 |
-0.6993 |
0.2290 |
| C2 |
-0.0841 |
0.0724 |
0.4221 |
|
0.0871 |
0.0764 |
0.4208 |
| C3 |
1.0405 |
-0.7047 |
-0.2854 |
|
-1.0496 |
-0.6966 |
-0.2718 |
| C4 |
2.4348 |
-0.1382 |
-0.0152 |
|
-2.4362 |
-0.1118 |
-0.0010 |
| C5 |
-0.2111 |
1.5192 |
-0.0403 |
|
0.2273 |
1.5162 |
-0.0590 |
| O6 |
-2.3806 |
-0.2339 |
-0.2875 |
|
2.3764 |
-0.2632 |
-0.2971 |
| H7 |
-1.3539 |
-1.7409 |
0.5862 |
|
1.3380 |
-1.7487 |
0.5994 |
| H8 |
0.1262 |
0.0387 |
1.5035 |
|
-0.1178 |
0.0575 |
1.5036 |
| H9 |
1.0080 |
-1.7523 |
0.0403 |
|
-1.0267 |
-1.7406 |
0.0659 |
| H10 |
0.8404 |
-0.7025 |
-1.3649 |
|
-0.8552 |
-0.7091 |
-1.3523 |
| H11 |
3.2032 |
-0.7670 |
-0.4740 |
|
-3.2138 |
-0.7374 |
-0.4485 |
| H12 |
2.5428 |
0.8703 |
-0.4220 |
|
-2.5354 |
0.8931 |
-0.4189 |
| H13 |
2.6293 |
-0.0942 |
1.0614 |
|
-2.6245 |
-0.0532 |
1.0761 |
| H14 |
-0.3566 |
1.5564 |
-1.1240 |
|
0.3675 |
1.5393 |
-1.1439 |
| H15 |
-1.0772 |
1.9968 |
0.4237 |
|
1.1010 |
1.9897 |
0.3949 |
| H16 |
0.6816 |
2.0954 |
0.2138 |
|
-0.6576 |
2.1050 |
0.1930 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5145 |
2.4744 |
3.8617 |
2.5111 |
1.2135 |
1.1134 |
2.1028 |
2.6215 |
2.7328 |
4.6373 |
4.2703 |
4.1376 |
2.8122 |
2.7079 |
3.4629 |
| C2 |
1.5145 |
|
1.5393 |
2.5652 |
1.5242 |
2.4232 |
2.2198 |
1.1021 |
2.1606 |
2.1561 |
3.5091 |
2.8722 |
2.7927 |
2.1603 |
2.1655 |
2.1730 |
| C3 |
2.4744 |
1.5393 |
|
1.5291 |
2.5637 |
3.4534 |
2.7507 |
2.1421 |
1.0976 |
1.0979 |
2.1718 |
2.1809 |
2.1705 |
2.7871 |
3.5051 |
2.8668 |
| C4 |
3.8617 |
2.5652 |
1.5291 |
| 3.1222 |
4.8241 |
4.1575 |
2.7690 |
2.1551 |
2.1638 |
1.0938 |
1.0928 |
1.0950 |
3.4486 |
4.1334 |
2.8487 |
| C5 |
2.5111 |
1.5242 |
2.5637 |
3.1222 |
| 2.8003 |
3.5109 |
2.1654 |
3.4922 |
2.7922 |
4.1318 |
2.8549 |
3.4474 |
1.0941 |
1.0925 |
1.0924 |
| O6 |
1.2135 |
2.4232 |
3.4534 |
4.8241 |
2.8003 |
| 2.0220 |
3.0929 |
3.7277 |
3.4286 |
5.6123 |
5.0475 |
5.1903 |
2.8288 |
2.6797 |
3.8800 |
| H7 |
1.1134 |
2.2198 |
2.7507 |
4.1575 |
3.5109 |
2.0220 |
| 2.4898 |
2.4241 |
3.1144 |
4.7791 |
4.7978 |
4.3363 |
3.8460 |
3.7514 |
4.3588 |
| H8 |
2.1028 |
1.1021 |
2.1421 |
2.7690 |
2.1654 |
3.0929 |
2.4898 |
| 2.4751 |
3.0475 |
3.7453 |
3.1998 |
2.5453 |
3.0725 |
2.5393 |
2.4903 |
| H9 |
2.6215 |
2.1606 |
1.0976 |
2.1551 |
3.4922 |
3.7277 |
2.4241 |
2.4751 |
| 1.7620 |
2.4606 |
3.0737 |
2.5339 |
3.7637 |
4.3071 |
3.8654 |
| H10 |
2.7328 |
2.1561 |
1.0979 |
2.1638 |
2.7922 |
3.4286 |
3.1144 |
3.0475 |
1.7620 |
| 2.5260 |
2.5022 |
3.0753 |
2.5678 |
3.7633 |
3.2165 |
| H11 |
4.6373 |
3.5091 |
2.1718 |
1.0938 |
4.1318 |
5.6123 |
4.7791 |
3.7453 |
2.4606 |
2.5260 |
| 1.7663 |
1.7719 |
4.3004 |
5.1736 |
3.8762 |
| H12 |
4.2703 |
2.8722 |
2.1809 |
1.0928 |
2.8549 |
5.0475 |
4.7978 |
3.1998 |
3.0737 |
2.5022 |
1.7663 |
| 1.7715 |
3.0610 |
3.8844 |
2.3171 |
| H13 |
4.1376 |
2.7927 |
2.1705 |
1.0950 |
3.4474 |
5.1903 |
4.3363 |
2.5453 |
2.5339 |
3.0753 |
1.7719 |
1.7715 |
| 4.0517 |
4.3032 |
3.0507 |
| H14 |
2.8122 |
2.1603 |
2.7871 |
3.4486 |
1.0941 |
2.8288 |
3.8460 |
3.0725 |
3.7637 |
2.5678 |
4.3004 |
3.0610 |
4.0517 |
| 1.7632 |
1.7771 |
| H15 |
2.7079 |
2.1655 |
3.5051 |
4.1334 |
1.0925 |
2.6797 |
3.7514 |
2.5393 |
4.3071 |
3.7633 |
5.1736 |
3.8844 |
4.3032 |
1.7632 |
| 1.7740 |
| H16 |
3.4629 |
2.1730 |
2.8668 |
2.8487 |
1.0924 |
3.8800 |
4.3588 |
2.4903 |
3.8654 |
3.2165 |
3.8762 |
2.3171 |
3.0507 |
1.7771 |
1.7740 |
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Maximum atom distance is 5.6123Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.246 |
|
C1 |
C2 |
C5 |
111.458 |
|
C2 |
C1 |
O6 |
124.946 |
|
C2 |
C3 |
C4 |
113.448 |
|
C3 |
C2 |
C5 |
113.619 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.878 |
|
C2 |
C1 |
H7 |
114.421 |
|
C2 |
C3 |
H9 |
108.895 |
|
C2 |
C3 |
H10 |
108.531 |
|
C2 |
C5 |
H14 |
110.116 |
|
C2 |
C5 |
H15 |
110.618 |
|
C2 |
C5 |
H16 |
111.224 |
|
C3 |
C2 |
H8 |
107.226 |
|
C3 |
C4 |
H11 |
110.702 |
|
C3 |
C4 |
H12 |
111.485 |
|
C3 |
C4 |
H13 |
110.526 |
|
C4 |
C3 |
H9 |
109.161 |
|
C4 |
C3 |
H10 |
109.829 |
|
C5 |
C2 |
H8 |
110.039 |
|
O6 |
C1 |
H7 |
120.623 |
|
H9 |
C3 |
H10 |
106.757 |
|
H11 |
C4 |
H12 |
107.761 |
|
H11 |
C4 |
H13 |
108.100 |
|
H12 |
C4 |
H13 |
108.141 |
|
H14 |
C5 |
H15 |
107.480 |
|
H14 |
C5 |
H16 |
108.732 |
|
H15 |
C5 |
H16 |
108.569 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.