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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-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3831 |
-0.7038 |
0.2076 |
|
1.3764 |
-0.7165 |
0.2086 |
| C2 |
-0.0848 |
0.0699 |
0.4024 |
|
0.0879 |
0.0740 |
0.4010 |
| C3 |
1.0614 |
-0.6903 |
-0.3014 |
|
-1.0707 |
-0.6822 |
-0.2866 |
| C4 |
2.4579 |
-0.1355 |
0.0096 |
|
-2.4591 |
-0.1080 |
0.0254 |
| C5 |
-0.2344 |
1.5261 |
-0.0492 |
|
0.2509 |
1.5226 |
-0.0699 |
| O6 |
-2.4023 |
-0.2417 |
-0.2507 |
|
2.3979 |
-0.2715 |
-0.2614 |
| H7 |
-1.3342 |
-1.7799 |
0.5232 |
|
1.3175 |
-1.7879 |
0.5379 |
| H8 |
0.1194 |
0.0367 |
1.4952 |
|
-0.1102 |
0.0568 |
1.4952 |
| H9 |
1.0221 |
-1.7554 |
0.0008 |
|
-1.0414 |
-1.7438 |
0.0288 |
| H10 |
0.8848 |
-0.6690 |
-1.3955 |
|
-0.9003 |
-0.6766 |
-1.3818 |
| H11 |
3.2390 |
-0.7554 |
-0.4646 |
|
-3.2498 |
-0.7251 |
-0.4364 |
| H12 |
2.5796 |
0.8969 |
-0.3616 |
|
-2.5716 |
0.9209 |
-0.3581 |
| H13 |
2.6444 |
-0.1290 |
1.0996 |
|
-2.6391 |
-0.0858 |
1.1163 |
| H14 |
-0.4001 |
1.5764 |
-1.1405 |
|
0.4108 |
1.5574 |
-1.1625 |
| H15 |
-1.1033 |
1.9979 |
0.4389 |
|
1.1278 |
1.9909 |
0.4073 |
| H16 |
0.6649 |
2.1158 |
0.1957 |
|
-0.6403 |
2.1253 |
0.1728 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5239 |
2.4969 |
3.8878 |
2.5215 |
1.2093 |
1.1225 |
2.1127 |
2.6332 |
2.7775 |
4.6710 |
4.3115 |
4.1649 |
2.8255 |
2.7260 |
3.4849 |
| C2 |
1.5239 |
|
1.5450 |
2.5810 |
1.5319 |
2.4278 |
2.2355 |
1.1121 |
2.1722 |
2.1722 |
3.5327 |
2.8925 |
2.8238 |
2.1794 |
2.1808 |
2.1887 |
| C3 |
2.4969 |
1.5450 |
|
1.5345 |
2.5797 |
3.4929 |
2.7579 |
2.1549 |
1.1079 |
1.1084 |
2.1847 |
2.1972 |
2.1872 |
2.8245 |
3.5299 |
2.8772 |
| C4 |
3.8878 |
2.5810 |
1.5345 |
| 3.1642 |
4.8683 |
4.1651 |
2.7758 |
2.1646 |
2.1756 |
1.1042 |
1.1038 |
1.1058 |
3.5244 |
4.1734 |
2.8840 |
| C5 |
2.5215 |
1.5319 |
2.5797 |
3.1642 |
| 2.8045 |
3.5308 |
2.1745 |
3.5142 |
2.8077 |
4.1763 |
2.9003 |
3.5137 |
1.1049 |
1.1027 |
1.1029 |
| O6 |
1.2093 |
2.4278 |
3.4929 |
4.8683 |
2.8045 |
| 2.0263 |
3.0796 |
3.7525 |
3.5069 |
5.6686 |
5.1115 |
5.2254 |
2.8471 |
2.6793 |
3.8941 |
| H7 |
1.1225 |
2.2355 |
2.7579 |
4.1651 |
3.5308 |
2.0263 |
| 2.5214 |
2.4137 |
3.1368 |
4.7895 |
4.8235 |
4.3459 |
3.8607 |
3.7858 |
4.3909 |
| H8 |
2.1127 |
1.1121 |
2.1549 |
2.7758 |
2.1745 |
3.0796 |
2.5214 |
| 2.5019 |
3.0724 |
3.7683 |
3.2000 |
2.5611 |
3.0963 |
2.5410 |
2.5117 |
| H9 |
2.6332 |
2.1722 |
1.1079 |
2.1646 |
3.5142 |
3.7525 |
2.4137 |
2.5019 |
| 1.7745 |
2.4761 |
3.0970 |
2.5464 |
3.7982 |
4.3355 |
3.8925 |
| H10 |
2.7775 |
2.1722 |
1.1084 |
2.1756 |
2.8077 |
3.5069 |
3.1368 |
3.0724 |
1.7745 |
| 2.5330 |
2.5285 |
3.1005 |
2.5996 |
3.7986 |
3.2148 |
| H11 |
4.6710 |
3.5327 |
2.1847 |
1.1042 |
4.1763 |
5.6686 |
4.7895 |
3.7683 |
2.4761 |
2.5330 |
| 1.7820 |
1.7868 |
4.3746 |
5.2203 |
3.9122 |
| H12 |
4.3115 |
2.8925 |
2.1972 |
1.1038 |
2.9003 |
5.1115 |
4.8235 |
3.2000 |
3.0970 |
2.5285 |
1.7820 |
| 1.7865 |
3.1539 |
3.9264 |
2.3372 |
| H13 |
4.1649 |
2.8238 |
2.1872 |
1.1058 |
3.5137 |
5.2254 |
4.3459 |
2.5611 |
2.5464 |
3.1005 |
1.7868 |
1.7865 |
| 4.1467 |
4.3595 |
3.1264 |
| H14 |
2.8255 |
2.1794 |
2.8245 |
3.5244 |
1.1049 |
2.8471 |
3.8607 |
3.0963 |
3.7982 |
2.5996 |
4.3746 |
3.1539 |
4.1467 |
| 1.7795 |
1.7918 |
| H15 |
2.7260 |
2.1808 |
3.5299 |
4.1734 |
1.1027 |
2.6793 |
3.7858 |
2.5410 |
4.3355 |
3.7986 |
5.2203 |
3.9264 |
4.3595 |
1.7795 |
| 1.7887 |
| H16 |
3.4849 |
2.1887 |
2.8772 |
2.8840 |
1.1029 |
3.8941 |
4.3909 |
2.5117 |
3.8925 |
3.2148 |
3.9122 |
2.3372 |
3.1264 |
1.7918 |
1.7887 |
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Maximum atom distance is 5.6686Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.904 |
|
C1 |
C2 |
C5 |
111.206 |
|
C2 |
C1 |
O6 |
124.920 |
|
C2 |
C3 |
C4 |
113.885 |
|
C3 |
C2 |
C5 |
113.942 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.476 |
|
C2 |
C1 |
H7 |
114.439 |
|
C2 |
C3 |
H9 |
108.814 |
|
C2 |
C3 |
H10 |
108.789 |
|
C2 |
C5 |
H14 |
110.437 |
|
C2 |
C5 |
H15 |
110.681 |
|
C2 |
C5 |
H16 |
111.291 |
|
C3 |
C2 |
H8 |
107.263 |
|
C3 |
C4 |
H11 |
110.717 |
|
C3 |
C4 |
H12 |
111.736 |
|
C3 |
C4 |
H13 |
110.817 |
|
C4 |
C3 |
H9 |
108.935 |
|
C4 |
C3 |
H10 |
109.760 |
|
C5 |
C2 |
H8 |
109.635 |
|
O6 |
C1 |
H7 |
120.640 |
|
H9 |
C3 |
H10 |
106.385 |
|
H11 |
C4 |
H12 |
107.616 |
|
H11 |
C4 |
H13 |
107.896 |
|
H12 |
C4 |
H13 |
107.902 |
|
H14 |
C5 |
H15 |
107.431 |
|
H14 |
C5 |
H16 |
108.498 |
|
H15 |
C5 |
H16 |
108.383 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.