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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
MP3/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3831 |
-0.6821 |
0.2214 |
|
1.3767 |
-0.6947 |
0.2226 |
| C2 |
-0.0886 |
0.0729 |
0.4219 |
|
0.0917 |
0.0771 |
0.4205 |
| C3 |
1.0368 |
-0.7120 |
-0.2729 |
|
-1.0461 |
-0.7037 |
-0.2585 |
| C4 |
2.4298 |
-0.1392 |
-0.0205 |
|
-2.4313 |
-0.1123 |
-0.0058 |
| C5 |
-0.2023 |
1.5197 |
-0.0412 |
|
0.2189 |
1.5167 |
-0.0613 |
| O6 |
-2.3742 |
-0.2313 |
-0.2873 |
|
2.3699 |
-0.2613 |
-0.2971 |
| H7 |
-1.3655 |
-1.7315 |
0.5702 |
|
1.3493 |
-1.7394 |
0.5844 |
| H8 |
0.1076 |
0.0442 |
1.5015 |
|
-0.0989 |
0.0641 |
1.5014 |
| H9 |
1.0083 |
-1.7487 |
0.0728 |
|
-1.0272 |
-1.7363 |
0.1000 |
| H10 |
0.8361 |
-0.7323 |
-1.3480 |
|
-0.8515 |
-0.7396 |
-1.3343 |
| H11 |
3.1940 |
-0.7835 |
-0.4552 |
|
-3.2049 |
-0.7534 |
-0.4283 |
| H12 |
2.5414 |
0.8511 |
-0.4607 |
|
-2.5343 |
0.8736 |
-0.4578 |
| H13 |
2.6240 |
-0.0577 |
1.0508 |
|
-2.6187 |
-0.0154 |
1.0654 |
| H14 |
-0.3218 |
1.5640 |
-1.1246 |
|
0.3330 |
1.5462 |
-1.1458 |
| H15 |
-1.0705 |
2.0014 |
0.4055 |
|
1.0948 |
1.9942 |
0.3748 |
| H16 |
0.6854 |
2.0875 |
0.2336 |
|
-0.6609 |
2.0977 |
0.2111 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5120 |
2.4700 |
3.8590 |
2.5122 |
1.2019 |
1.1059 |
2.0948 |
2.6227 |
2.7185 |
4.6279 |
4.2682 |
4.1394 |
2.8255 |
2.7079 |
3.4568 |
| C2 |
1.5120 |
|
1.5379 |
2.5657 |
1.5233 |
2.4124 |
2.2155 |
1.0976 |
2.1548 |
2.1532 |
3.5040 |
2.8812 |
2.7876 |
2.1609 |
2.1641 |
2.1663 |
| C3 |
2.4700 |
1.5379 |
|
1.5272 |
2.5630 |
3.4447 |
2.7425 |
2.1410 |
1.0932 |
1.0939 |
2.1661 |
2.1777 |
2.1679 |
2.7841 |
3.5018 |
2.8665 |
| C4 |
3.8590 |
2.5657 |
1.5272 |
| 3.1113 |
4.8123 |
4.1580 |
2.7826 |
2.1494 |
2.1574 |
1.0900 |
1.0895 |
1.0918 |
3.4193 |
4.1250 |
2.8400 |
| C5 |
2.5122 |
1.5233 |
2.5630 |
3.1113 |
| 2.8006 |
3.5067 |
2.1571 |
3.4872 |
2.8031 |
4.1244 |
2.8550 |
3.4160 |
1.0909 |
1.0887 |
1.0890 |
| O6 |
1.2019 |
2.4124 |
3.4447 |
4.8123 |
2.8006 |
| 2.0009 |
3.0717 |
3.7248 |
3.4179 |
5.5980 |
5.0364 |
5.1772 |
2.8524 |
2.6767 |
3.8742 |
| H7 |
1.1059 |
2.2155 |
2.7425 |
4.1580 |
3.5067 |
2.0009 |
| 2.4881 |
2.4254 |
3.0862 |
4.7685 |
4.7955 |
4.3531 |
3.8499 |
3.7482 |
4.3479 |
| H8 |
2.0948 |
1.0976 |
2.1410 |
2.7826 |
2.1571 |
3.0717 |
2.4881 |
| 2.4632 |
3.0420 |
3.7469 |
3.2288 |
2.5585 |
3.0644 |
2.5337 |
2.4731 |
| H9 |
2.6227 |
2.1548 |
1.0932 |
2.1494 |
3.4872 |
3.7248 |
2.4254 |
2.4632 |
| 1.7554 |
2.4469 |
3.0650 |
2.5351 |
3.7652 |
4.3006 |
3.8531 |
| H10 |
2.7185 |
2.1532 |
1.0939 |
2.1574 |
2.8031 |
3.4179 |
3.0862 |
3.0420 |
1.7554 |
| 2.5218 |
2.4905 |
3.0670 |
2.5814 |
3.7660 |
3.2365 |
| H11 |
4.6279 |
3.5040 |
2.1661 |
1.0900 |
4.1244 |
5.5980 |
4.7685 |
3.7469 |
2.4469 |
2.5218 |
| 1.7601 |
1.7662 |
4.2802 |
5.1654 |
3.8742 |
| H12 |
4.2682 |
2.8812 |
2.1777 |
1.0895 |
2.8550 |
5.0364 |
4.7955 |
3.2288 |
3.0650 |
2.4905 |
1.7601 |
| 1.7656 |
3.0244 |
3.8883 |
2.3357 |
| H13 |
4.1394 |
2.7876 |
2.1679 |
1.0918 |
3.4160 |
5.1772 |
4.3531 |
2.5585 |
2.5351 |
3.0670 |
1.7662 |
1.7656 |
| 4.0051 |
4.2785 |
3.0047 |
| H14 |
2.8255 |
2.1609 |
2.7841 |
3.4193 |
1.0909 |
2.8524 |
3.8499 |
3.0644 |
3.7652 |
2.5814 |
4.2802 |
3.0244 |
4.0051 |
| 1.7587 |
1.7701 |
| H15 |
2.7079 |
2.1641 |
3.5018 |
4.1250 |
1.0887 |
2.6767 |
3.7482 |
2.5337 |
4.3006 |
3.7660 |
5.1654 |
3.8883 |
4.2785 |
1.7587 |
| 1.7664 |
| H16 |
3.4568 |
2.1663 |
2.8665 |
2.8400 |
1.0890 |
3.8742 |
4.3479 |
2.4731 |
3.8531 |
3.2365 |
3.8742 |
2.3357 |
3.0047 |
1.7701 |
1.7664 |
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Maximum atom distance is 5.5980Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.163 |
|
C1 |
C2 |
C5 |
111.718 |
|
C2 |
C1 |
O6 |
125.089 |
|
C2 |
C3 |
C4 |
113.663 |
|
C3 |
C2 |
C5 |
113.700 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.688 |
|
C2 |
C1 |
H7 |
114.735 |
|
C2 |
C3 |
H9 |
108.787 |
|
C2 |
C3 |
H10 |
108.620 |
|
C2 |
C5 |
H14 |
110.410 |
|
C2 |
C5 |
H15 |
110.793 |
|
C2 |
C5 |
H16 |
110.954 |
|
C3 |
C2 |
H8 |
107.474 |
|
C3 |
C4 |
H11 |
110.601 |
|
C3 |
C4 |
H12 |
111.563 |
|
C3 |
C4 |
H13 |
110.638 |
|
C4 |
C3 |
H9 |
109.096 |
|
C4 |
C3 |
H10 |
109.681 |
|
C5 |
C2 |
H8 |
109.706 |
|
O6 |
C1 |
H7 |
120.168 |
|
H9 |
C3 |
H10 |
106.762 |
|
H11 |
C4 |
H12 |
107.719 |
|
H11 |
C4 |
H13 |
108.100 |
|
H12 |
C4 |
H13 |
108.089 |
|
H14 |
C5 |
H15 |
107.588 |
|
H14 |
C5 |
H16 |
108.585 |
|
H15 |
C5 |
H16 |
108.408 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.