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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
B2PLYP=FULL/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3730 |
-0.6999 |
0.2133 |
|
1.3663 |
-0.7125 |
0.2146 |
| C2 |
-0.0849 |
0.0781 |
0.3963 |
|
0.0877 |
0.0815 |
0.3950 |
| C3 |
1.0562 |
-0.6808 |
-0.3098 |
|
-1.0650 |
-0.6726 |
-0.2975 |
| C4 |
2.4508 |
-0.1449 |
0.0162 |
|
-2.4521 |
-0.1179 |
0.0292 |
| C5 |
-0.2354 |
1.5287 |
-0.0505 |
|
0.2518 |
1.5254 |
-0.0682 |
| O6 |
-2.3966 |
-0.2549 |
-0.2482 |
|
2.3925 |
-0.2838 |
-0.2565 |
| H7 |
-1.3149 |
-1.7627 |
0.5377 |
|
1.2982 |
-1.7710 |
0.5508 |
| H8 |
0.1232 |
0.0405 |
1.4767 |
|
-0.1157 |
0.0579 |
1.4768 |
| H9 |
1.0064 |
-1.7385 |
-0.0277 |
|
-1.0253 |
-1.7276 |
-0.0041 |
| H10 |
0.8868 |
-0.6397 |
-1.3916 |
|
-0.9003 |
-0.6450 |
-1.3804 |
| H11 |
3.2199 |
-0.7491 |
-0.4697 |
|
-3.2301 |
-0.7189 |
-0.4465 |
| H12 |
2.5774 |
0.8848 |
-0.3228 |
|
-2.5691 |
0.9094 |
-0.3205 |
| H13 |
2.6354 |
-0.1698 |
1.0936 |
|
-2.6318 |
-0.1291 |
1.1077 |
| H14 |
-0.4058 |
1.5800 |
-1.1282 |
|
0.4176 |
1.5631 |
-1.1472 |
| H15 |
-1.0924 |
1.9955 |
0.4364 |
|
1.1161 |
1.9881 |
0.4095 |
| H16 |
0.6559 |
2.1105 |
0.1877 |
|
-0.6320 |
2.1195 |
0.1677 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5159 |
2.4850 |
3.8689 |
2.5161 |
1.2078 |
1.1127 |
2.0936 |
2.6074 |
2.7724 |
4.6437 |
4.2901 |
4.1380 |
2.8166 |
2.7192 |
3.4664 |
| C2 |
1.5159 |
|
1.5417 |
2.5737 |
1.5253 |
2.4229 |
2.2185 |
1.1009 |
2.1612 |
2.1578 |
3.5152 |
2.8733 |
2.8192 |
2.1639 |
2.1663 |
2.1733 |
| C3 |
2.4850 |
1.5417 |
|
1.5292 |
2.5725 |
3.4795 |
2.7406 |
2.1407 |
1.0958 |
1.0957 |
2.1707 |
2.1830 |
2.1736 |
2.8140 |
3.5123 |
2.8635 |
| C4 |
3.8689 |
2.5737 |
1.5292 |
| 3.1656 |
4.8559 |
4.1316 |
2.7541 |
2.1513 |
2.1617 |
1.0921 |
1.0914 |
1.0934 |
3.5277 |
4.1608 |
2.8875 |
| C5 |
2.5161 |
1.5253 |
2.5725 |
3.1656 |
| 2.8091 |
3.5135 |
2.1624 |
3.4953 |
2.7857 |
4.1598 |
2.8984 |
3.5264 |
1.0923 |
1.0906 |
1.0908 |
| O6 |
1.2078 |
2.4229 |
3.4795 |
4.8559 |
2.8091 |
| 2.0152 |
3.0680 |
3.7189 |
3.4980 |
5.6426 |
5.1035 |
5.2085 |
2.8469 |
2.6897 |
3.8864 |
| H7 |
1.1127 |
2.2185 |
2.7406 |
4.1316 |
3.5135 |
2.0152 |
| 2.4903 |
2.3893 |
3.1354 |
4.7547 |
4.7854 |
4.2955 |
3.8439 |
3.7662 |
4.3599 |
| H8 |
2.0936 |
1.1009 |
2.1407 |
2.7541 |
2.1624 |
3.0680 |
2.4903 |
| 2.4916 |
3.0451 |
3.7419 |
3.1582 |
2.5499 |
3.0717 |
2.5263 |
2.4961 |
| H9 |
2.6074 |
2.1612 |
1.0958 |
2.1513 |
3.4953 |
3.7189 |
2.3893 |
2.4916 |
| 1.7555 |
2.4646 |
3.0720 |
2.5243 |
3.7706 |
4.3085 |
3.8710 |
| H10 |
2.7724 |
2.1578 |
1.0957 |
2.1617 |
2.7857 |
3.4980 |
3.1354 |
3.0451 |
1.7555 |
| 2.5111 |
2.5149 |
3.0748 |
2.5821 |
3.7687 |
3.1798 |
| H11 |
4.6437 |
3.5152 |
2.1707 |
1.0921 |
4.1598 |
5.6426 |
4.7547 |
3.7419 |
2.4646 |
2.5111 |
| 1.7618 |
1.7667 |
4.3594 |
5.1913 |
3.8966 |
| H12 |
4.2901 |
2.8733 |
2.1830 |
1.0914 |
2.8984 |
5.1035 |
4.7854 |
3.1582 |
3.0720 |
2.5149 |
1.7618 |
| 1.7669 |
3.1672 |
3.9087 |
2.3356 |
| H13 |
4.1380 |
2.8192 |
2.1736 |
1.0934 |
3.5264 |
5.2085 |
4.2955 |
2.5499 |
2.5243 |
3.0748 |
1.7667 |
1.7669 |
| 4.1530 |
4.3608 |
3.1526 |
| H14 |
2.8166 |
2.1639 |
2.8140 |
3.5277 |
1.0923 |
2.8469 |
3.8439 |
3.0717 |
3.7706 |
2.5821 |
4.3594 |
3.1672 |
4.1530 |
| 1.7584 |
1.7721 |
| H15 |
2.7192 |
2.1663 |
3.5123 |
4.1608 |
1.0906 |
2.6897 |
3.7662 |
2.5263 |
4.3085 |
3.7687 |
5.1913 |
3.9087 |
4.3608 |
1.7584 |
| 1.7697 |
| H16 |
3.4664 |
2.1733 |
2.8635 |
2.8875 |
1.0908 |
3.8864 |
4.3599 |
2.4961 |
3.8710 |
3.1798 |
3.8966 |
2.3356 |
3.1526 |
1.7721 |
1.7697 |
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Maximum atom distance is 5.6426Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.722 |
|
C1 |
C2 |
C5 |
111.648 |
|
C2 |
C1 |
O6 |
125.252 |
|
C2 |
C3 |
C4 |
113.881 |
|
C3 |
C2 |
C5 |
114.020 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.164 |
|
C2 |
C1 |
H7 |
114.246 |
|
C2 |
C3 |
H9 |
108.881 |
|
C2 |
C3 |
H10 |
108.618 |
|
C2 |
C5 |
H14 |
110.428 |
|
C2 |
C5 |
H15 |
110.722 |
|
C2 |
C5 |
H16 |
111.264 |
|
C3 |
C2 |
H8 |
107.021 |
|
C3 |
C4 |
H11 |
110.704 |
|
C3 |
C4 |
H12 |
111.730 |
|
C3 |
C4 |
H13 |
110.857 |
|
C4 |
C3 |
H9 |
108.958 |
|
C4 |
C3 |
H10 |
109.774 |
|
C5 |
C2 |
H8 |
109.794 |
|
O6 |
C1 |
H7 |
120.501 |
|
H9 |
C3 |
H10 |
106.463 |
|
H11 |
C4 |
H12 |
107.580 |
|
H11 |
C4 |
H13 |
107.873 |
|
H12 |
C4 |
H13 |
107.938 |
|
H14 |
C5 |
H15 |
107.328 |
|
H14 |
C5 |
H16 |
108.534 |
|
H15 |
C5 |
H16 |
108.444 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.