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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/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3734 |
-0.7286 |
0.1965 |
|
1.3654 |
-0.7431 |
0.1984 |
| C2 |
-0.0779 |
0.0701 |
0.3961 |
|
0.0809 |
0.0741 |
0.3947 |
| C3 |
1.0907 |
-0.6691 |
-0.3428 |
|
-1.1007 |
-0.6598 |
-0.3286 |
| C4 |
2.4963 |
-0.1294 |
0.0443 |
|
-2.4974 |
-0.0979 |
0.0590 |
| C5 |
-0.2733 |
1.5355 |
-0.0624 |
|
0.2919 |
1.5311 |
-0.0830 |
| O6 |
-2.4487 |
-0.2587 |
-0.2100 |
|
2.4441 |
-0.2916 |
-0.2196 |
| H7 |
-1.2586 |
-1.8134 |
0.4588 |
|
1.2387 |
-1.8230 |
0.4748 |
| H8 |
0.1462 |
0.0336 |
1.4837 |
|
-0.1377 |
0.0540 |
1.4839 |
| H9 |
1.0395 |
-1.7472 |
-0.0997 |
|
-1.0614 |
-1.7353 |
-0.0723 |
| H10 |
0.9348 |
-0.5695 |
-1.4318 |
|
-0.9495 |
-0.5757 |
-1.4196 |
| H11 |
3.2839 |
-0.6924 |
-0.4841 |
|
-3.2948 |
-0.6577 |
-0.4581 |
| H12 |
2.5999 |
0.9351 |
-0.2205 |
|
-2.5894 |
0.9644 |
-0.2185 |
| H13 |
2.6639 |
-0.2357 |
1.1299 |
|
-2.6605 |
-0.1886 |
1.1468 |
| H14 |
-0.4491 |
1.5657 |
-1.1502 |
|
0.4621 |
1.5456 |
-1.1721 |
| H15 |
-1.1553 |
1.9734 |
0.4302 |
|
1.1819 |
1.9642 |
0.3993 |
| H16 |
0.6100 |
2.1481 |
0.1734 |
|
-0.5825 |
2.1575 |
0.1497 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5350 |
2.5232 |
3.9188 |
2.5306 |
1.2419 |
1.1219 |
2.1324 |
2.6358 |
2.8293 |
4.7070 |
4.3278 |
4.1731 |
2.8164 |
2.7209 |
3.4943 |
| C2 |
1.5350 |
|
1.5678 |
2.6057 |
1.5478 |
2.4690 |
2.2239 |
1.1111 |
2.1902 |
2.1854 |
3.5578 |
2.8808 |
2.8547 |
2.1830 |
2.1874 |
2.2002 |
| C3 |
2.5232 |
1.5678 |
|
1.5546 |
2.6076 |
3.5656 |
2.7334 |
2.1730 |
1.1064 |
1.1046 |
2.1979 |
2.2059 |
2.1981 |
2.8315 |
3.5532 |
2.9042 |
| C4 |
3.9188 |
2.6057 |
1.5546 |
| 3.2333 |
4.9532 |
4.1361 |
2.7607 |
2.1819 |
2.1934 |
1.1030 |
1.1018 |
1.1037 |
3.6021 |
4.2314 |
2.9600 |
| C5 |
2.5306 |
1.5478 |
2.6076 |
3.2333 |
| 2.8237 |
3.5295 |
2.1959 |
3.5357 |
2.7868 |
4.2185 |
2.9396 |
3.6313 |
1.1023 |
1.1010 |
1.1005 |
| O6 |
1.2419 |
2.4690 |
3.5656 |
4.9532 |
2.8237 |
| 2.0689 |
3.1124 |
3.7941 |
3.6107 |
5.7555 |
5.1878 |
5.2853 |
2.8654 |
2.6579 |
3.9108 |
| H7 |
1.1219 |
2.2239 |
2.7334 |
4.1361 |
3.5295 |
2.0689 |
| 2.5368 |
2.3659 |
3.1516 |
4.7729 |
4.7858 |
4.2809 |
3.8292 |
3.7883 |
4.3894 |
| H8 |
2.1324 |
1.1111 |
2.1730 |
2.7607 |
2.1959 |
3.1124 |
2.5368 |
| 2.5449 |
3.0799 |
3.7742 |
3.1205 |
2.5567 |
3.1047 |
2.5625 |
2.5304 |
| H9 |
2.6358 |
2.1902 |
1.1064 |
2.1819 |
3.5357 |
3.7941 |
2.3659 |
2.5449 |
| 1.7812 |
2.5096 |
3.1056 |
2.5368 |
3.7809 |
4.3521 |
3.9285 |
| H10 |
2.8293 |
2.1854 |
1.1046 |
2.1934 |
2.7868 |
3.6107 |
3.1516 |
3.0799 |
1.7812 |
| 2.5361 |
2.5503 |
3.1087 |
2.5600 |
3.7818 |
3.1730 |
| H11 |
4.7070 |
3.5578 |
2.1979 |
1.1030 |
4.2185 |
5.7555 |
4.7729 |
3.7742 |
2.5096 |
2.5361 |
| 1.7850 |
1.7883 |
4.4134 |
5.2583 |
3.9561 |
| H12 |
4.3278 |
2.8808 |
2.2059 |
1.1018 |
2.9396 |
5.1878 |
4.7858 |
3.1205 |
3.1056 |
2.5503 |
1.7850 |
| 1.7884 |
3.2494 |
3.9501 |
2.3636 |
| H13 |
4.1731 |
2.8547 |
2.1981 |
1.1037 |
3.6313 |
5.2853 |
4.2809 |
2.5567 |
2.5368 |
3.1087 |
1.7883 |
1.7884 |
| 4.2585 |
4.4673 |
3.2888 |
| H14 |
2.8164 |
2.1830 |
2.8315 |
3.6021 |
1.1023 |
2.8654 |
3.8292 |
3.1047 |
3.7809 |
2.5600 |
4.4134 |
3.2494 |
4.2585 |
| 1.7783 |
1.7924 |
| H15 |
2.7209 |
2.1874 |
3.5532 |
4.2314 |
1.1010 |
2.6579 |
3.7883 |
2.5625 |
4.3521 |
3.7818 |
5.2583 |
3.9501 |
4.4673 |
1.7783 |
| 1.7924 |
| H16 |
3.4943 |
2.2002 |
2.9042 |
2.9600 |
1.1005 |
3.9108 |
4.3894 |
2.5304 |
3.9285 |
3.1730 |
3.9561 |
2.3636 |
3.2888 |
1.7924 |
1.7924 |
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Maximum atom distance is 5.7555Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.814 |
|
C1 |
C2 |
C5 |
110.339 |
|
C2 |
C1 |
O6 |
125.196 |
|
C2 |
C3 |
C4 |
113.135 |
|
C3 |
C2 |
C5 |
113.637 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
106.282 |
|
C2 |
C1 |
H7 |
112.729 |
|
C2 |
C3 |
H9 |
108.745 |
|
C2 |
C3 |
H10 |
108.476 |
|
C2 |
C5 |
H14 |
109.776 |
|
C2 |
C5 |
H15 |
110.194 |
|
C2 |
C5 |
H16 |
111.236 |
|
C3 |
C2 |
H8 |
107.189 |
|
C3 |
C4 |
H11 |
110.433 |
|
C3 |
C4 |
H12 |
111.140 |
|
C3 |
C4 |
H13 |
110.414 |
|
C4 |
C3 |
H9 |
108.994 |
|
C4 |
C3 |
H10 |
109.987 |
|
C5 |
C2 |
H8 |
110.271 |
|
O6 |
C1 |
H7 |
122.074 |
|
H9 |
C3 |
H10 |
107.334 |
|
H11 |
C4 |
H12 |
108.117 |
|
H11 |
C4 |
H13 |
108.276 |
|
H12 |
C4 |
H13 |
108.370 |
|
H14 |
C5 |
H15 |
107.626 |
|
H14 |
C5 |
H16 |
108.914 |
|
H15 |
C5 |
H16 |
109.013 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.