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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
HSEh1PBE/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3640 |
-0.7028 |
0.2028 |
|
1.3566 |
-0.7164 |
0.2048 |
| C2 |
-0.0857 |
0.0794 |
0.3817 |
|
0.0882 |
0.0824 |
0.3805 |
| C3 |
1.0596 |
-0.6733 |
-0.3181 |
|
-1.0687 |
-0.6643 |
-0.3065 |
| C4 |
2.4469 |
-0.1471 |
0.0302 |
|
-2.4483 |
-0.1184 |
0.0418 |
| C5 |
-0.2377 |
1.5281 |
-0.0551 |
|
0.2551 |
1.5245 |
-0.0724 |
| O6 |
-2.4031 |
-0.2577 |
-0.2264 |
|
2.3990 |
-0.2880 |
-0.2335 |
| H7 |
-1.2971 |
-1.7743 |
0.5012 |
|
1.2786 |
-1.7838 |
0.5148 |
| H8 |
0.1191 |
0.0370 |
1.4665 |
|
-0.1125 |
0.0540 |
1.4665 |
| H9 |
1.0032 |
-1.7375 |
-0.0514 |
|
-1.0234 |
-1.7262 |
-0.0287 |
| H10 |
0.9032 |
-0.6194 |
-1.4038 |
|
-0.9162 |
-0.6238 |
-1.3934 |
| H11 |
3.2230 |
-0.7434 |
-0.4595 |
|
-3.2333 |
-0.7108 |
-0.4383 |
| H12 |
2.5814 |
0.8908 |
-0.2889 |
|
-2.5721 |
0.9176 |
-0.2879 |
| H13 |
2.6254 |
-0.1909 |
1.1107 |
|
-2.6227 |
-0.1486 |
1.1234 |
| H14 |
-0.4070 |
1.5893 |
-1.1350 |
|
0.4206 |
1.5723 |
-1.1536 |
| H15 |
-1.0962 |
1.9954 |
0.4340 |
|
1.1210 |
1.9871 |
0.4082 |
| H16 |
0.6557 |
2.1094 |
0.1876 |
|
-0.6304 |
2.1188 |
0.1677 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5093 |
2.4792 |
3.8551 |
2.5124 |
1.2092 |
1.1143 |
2.0842 |
2.5959 |
2.7800 |
4.6348 |
4.2834 |
4.1233 |
2.8212 |
2.7214 |
3.4624 |
| C2 |
1.5093 |
|
1.5388 |
2.5669 |
1.5207 |
2.4195 |
2.2177 |
1.1047 |
2.1621 |
2.1574 |
3.5117 |
2.8673 |
2.8204 |
2.1641 |
2.1668 |
2.1699 |
| C3 |
2.4792 |
1.5388 |
|
1.5241 |
2.5687 |
3.4888 |
2.7272 |
2.1386 |
1.0986 |
1.0983 |
2.1691 |
2.1824 |
2.1739 |
2.8174 |
3.5122 |
2.8570 |
| C4 |
3.8551 |
2.5669 |
1.5241 |
| 3.1656 |
4.8581 |
4.1094 |
2.7414 |
2.1495 |
2.1593 |
1.0944 |
1.0942 |
1.0960 |
3.5381 |
4.1602 |
2.8854 |
| C5 |
2.5124 |
1.5207 |
2.5687 |
3.1656 |
| 2.8120 |
3.5125 |
2.1600 |
3.4934 |
2.7807 |
4.1593 |
2.8997 |
3.5371 |
1.0948 |
1.0930 |
1.0932 |
| O6 |
1.2092 |
2.4195 |
3.4888 |
4.8581 |
2.8120 |
| 2.0132 |
3.0519 |
3.7180 |
3.5283 |
5.6519 |
5.1155 |
5.2037 |
2.8673 |
2.6872 |
3.8899 |
| H7 |
1.1143 |
2.2177 |
2.7272 |
4.1094 |
3.5125 |
2.0132 |
| 2.4937 |
2.3660 |
3.1312 |
4.7347 |
4.7718 |
4.2737 |
3.8449 |
3.7757 |
4.3584 |
| H8 |
2.0842 |
1.1047 |
2.1386 |
2.7414 |
2.1600 |
3.0519 |
2.4937 |
| 2.4969 |
3.0470 |
3.7353 |
3.1422 |
2.5416 |
3.0747 |
2.5255 |
2.4937 |
| H9 |
2.5959 |
2.1621 |
1.0986 |
2.1495 |
3.4934 |
3.7180 |
2.3660 |
2.4969 |
| 1.7576 |
2.4663 |
3.0749 |
2.5247 |
3.7724 |
4.3102 |
3.8700 |
| H10 |
2.7800 |
2.1574 |
1.0983 |
2.1593 |
2.7807 |
3.5283 |
3.1312 |
3.0470 |
1.7576 |
| 2.5077 |
2.5179 |
3.0777 |
2.5821 |
3.7700 |
3.1687 |
| H11 |
4.6348 |
3.5117 |
2.1691 |
1.0944 |
4.1593 |
5.6519 |
4.7347 |
3.7353 |
2.4663 |
2.5077 |
| 1.7639 |
1.7686 |
4.3675 |
5.1918 |
3.8921 |
| H12 |
4.2834 |
2.8673 |
2.1824 |
1.0942 |
2.8997 |
5.1155 |
4.7718 |
3.1422 |
3.0749 |
2.5179 |
1.7639 |
| 1.7694 |
3.1834 |
3.9073 |
2.3282 |
| H13 |
4.1233 |
2.8204 |
2.1739 |
1.0960 |
3.5371 |
5.2037 |
4.2737 |
2.5416 |
2.5247 |
3.0777 |
1.7686 |
1.7694 |
| 4.1722 |
4.3690 |
3.1660 |
| H14 |
2.8212 |
2.1641 |
2.8174 |
3.5381 |
1.0948 |
2.8673 |
3.8449 |
3.0747 |
3.7724 |
2.5821 |
4.3675 |
3.1834 |
4.1722 |
| 1.7611 |
1.7745 |
| H15 |
2.7214 |
2.1668 |
3.5122 |
4.1602 |
1.0930 |
2.6872 |
3.7757 |
2.5255 |
4.3102 |
3.7700 |
5.1918 |
3.9073 |
4.3690 |
1.7611 |
| 1.7728 |
| H16 |
3.4624 |
2.1699 |
2.8570 |
2.8854 |
1.0932 |
3.8899 |
4.3584 |
2.4937 |
3.8700 |
3.1687 |
3.8921 |
2.3282 |
3.1660 |
1.7745 |
1.7728 |
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Maximum atom distance is 5.6519Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.842 |
|
C1 |
C2 |
C5 |
112.025 |
|
C2 |
C1 |
O6 |
125.388 |
|
C2 |
C3 |
C4 |
113.872 |
|
C3 |
C2 |
C5 |
114.187 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
104.688 |
|
C2 |
C1 |
H7 |
114.567 |
|
C2 |
C3 |
H9 |
108.978 |
|
C2 |
C3 |
H10 |
108.637 |
|
C2 |
C5 |
H14 |
110.615 |
|
C2 |
C5 |
H15 |
110.935 |
|
C2 |
C5 |
H16 |
111.172 |
|
C3 |
C2 |
H8 |
106.845 |
|
C3 |
C4 |
H11 |
110.802 |
|
C3 |
C4 |
H12 |
111.881 |
|
C3 |
C4 |
H13 |
111.082 |
|
C4 |
C3 |
H9 |
109.010 |
|
C4 |
C3 |
H10 |
109.792 |
|
C5 |
C2 |
H8 |
109.702 |
|
O6 |
C1 |
H7 |
120.044 |
|
H9 |
C3 |
H10 |
106.272 |
|
H11 |
C4 |
H12 |
107.410 |
|
H11 |
C4 |
H13 |
107.693 |
|
H12 |
C4 |
H13 |
107.786 |
|
H14 |
C5 |
H15 |
107.220 |
|
H14 |
C5 |
H16 |
108.398 |
|
H15 |
C5 |
H16 |
108.368 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.