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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/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3646 |
-0.6965 |
0.2033 |
|
1.3572 |
-0.7102 |
0.2052 |
| C2 |
-0.0862 |
0.0807 |
0.3843 |
|
0.0889 |
0.0840 |
0.3830 |
| C3 |
1.0533 |
-0.6768 |
-0.3114 |
|
-1.0625 |
-0.6679 |
-0.2991 |
| C4 |
2.4388 |
-0.1486 |
0.0246 |
|
-2.4402 |
-0.1197 |
0.0369 |
| C5 |
-0.2303 |
1.5256 |
-0.0541 |
|
0.2479 |
1.5221 |
-0.0723 |
| O6 |
-2.3945 |
-0.2561 |
-0.2314 |
|
2.3903 |
-0.2868 |
-0.2389 |
| H7 |
-1.2979 |
-1.7656 |
0.5079 |
|
1.2795 |
-1.7749 |
0.5221 |
| H8 |
0.1161 |
0.0387 |
1.4669 |
|
-0.1091 |
0.0565 |
1.4668 |
| H9 |
0.9963 |
-1.7357 |
-0.0340 |
|
-1.0166 |
-1.7242 |
-0.0101 |
| H10 |
0.8920 |
-0.6345 |
-1.3945 |
|
-0.9056 |
-0.6396 |
-1.3833 |
| H11 |
3.2117 |
-0.7502 |
-0.4585 |
|
-3.2223 |
-0.7175 |
-0.4361 |
| H12 |
2.5723 |
0.8828 |
-0.3077 |
|
-2.5631 |
0.9095 |
-0.3064 |
| H13 |
2.6198 |
-0.1781 |
1.1028 |
|
-2.6167 |
-0.1350 |
1.1161 |
| H14 |
-0.3971 |
1.5856 |
-1.1322 |
|
0.4106 |
1.5680 |
-1.1517 |
| H15 |
-1.0855 |
1.9974 |
0.4316 |
|
1.1107 |
1.9893 |
0.4044 |
| H16 |
0.6633 |
2.1024 |
0.1882 |
|
-0.6378 |
2.1121 |
0.1674 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5070 |
2.4721 |
3.8467 |
2.5081 |
1.2016 |
1.1136 |
2.0808 |
2.5903 |
2.7657 |
4.6242 |
4.2725 |
4.1174 |
2.8156 |
2.7180 |
3.4564 |
| C2 |
1.5070 |
|
1.5350 |
2.5608 |
1.5168 |
2.4126 |
2.2118 |
1.1021 |
2.1555 |
2.1523 |
3.5039 |
2.8618 |
2.8117 |
2.1590 |
2.1621 |
2.1651 |
| C3 |
2.4721 |
1.5350 |
|
1.5203 |
2.5622 |
3.4743 |
2.7175 |
2.1336 |
1.0961 |
1.0958 |
2.1647 |
2.1771 |
2.1685 |
2.8100 |
3.5040 |
2.8506 |
| C4 |
3.8467 |
2.5608 |
1.5203 |
| 3.1517 |
4.8413 |
4.1001 |
2.7404 |
2.1455 |
2.1546 |
1.0922 |
1.0918 |
1.0937 |
3.5196 |
4.1463 |
2.8716 |
| C5 |
2.5081 |
1.5168 |
2.5622 |
3.1517 |
| 2.8089 |
3.5054 |
2.1551 |
3.4844 |
2.7789 |
4.1462 |
2.8866 |
3.5163 |
1.0926 |
1.0908 |
1.0909 |
| O6 |
1.2016 |
2.4126 |
3.4743 |
4.8413 |
2.8089 |
| 2.0069 |
3.0454 |
3.7048 |
3.5068 |
5.6326 |
5.0963 |
5.1894 |
2.8624 |
2.6892 |
3.8845 |
| H7 |
1.1136 |
2.2118 |
2.7175 |
4.1001 |
3.5054 |
2.0069 |
| 2.4849 |
2.3575 |
3.1135 |
4.7225 |
4.7600 |
4.2687 |
3.8382 |
3.7698 |
4.3486 |
| H8 |
2.0808 |
1.1021 |
2.1336 |
2.7404 |
2.1551 |
3.0454 |
2.4849 |
| 2.4851 |
3.0401 |
3.7299 |
3.1455 |
2.5393 |
3.0678 |
2.5204 |
2.4887 |
| H9 |
2.5903 |
2.1555 |
1.0961 |
2.1455 |
3.4844 |
3.7048 |
2.3575 |
2.4851 |
| 1.7534 |
2.4616 |
3.0685 |
2.5207 |
3.7654 |
4.2996 |
3.8590 |
| H10 |
2.7657 |
2.1523 |
1.0958 |
2.1546 |
2.7789 |
3.5068 |
3.1135 |
3.0401 |
1.7534 |
| 2.5041 |
2.5113 |
3.0708 |
2.5805 |
3.7646 |
3.1699 |
| H11 |
4.6242 |
3.5039 |
2.1647 |
1.0922 |
4.1462 |
5.6326 |
4.7225 |
3.7299 |
2.4616 |
2.5041 |
| 1.7602 |
1.7651 |
4.3513 |
5.1777 |
3.8795 |
| H12 |
4.2725 |
2.8618 |
2.1771 |
1.0918 |
2.8866 |
5.0963 |
4.7600 |
3.1455 |
3.0685 |
2.5113 |
1.7602 |
| 1.7657 |
3.1609 |
3.8947 |
2.3190 |
| H13 |
4.1174 |
2.8117 |
2.1685 |
1.0937 |
3.5163 |
5.1894 |
4.2687 |
2.5393 |
2.5207 |
3.0708 |
1.7651 |
1.7657 |
| 4.1482 |
4.3489 |
3.1409 |
| H14 |
2.8156 |
2.1590 |
2.8100 |
3.5196 |
1.0926 |
2.8624 |
3.8382 |
3.0678 |
3.7654 |
2.5805 |
4.3513 |
3.1609 |
4.1482 |
| 1.7576 |
1.7707 |
| H15 |
2.7180 |
2.1621 |
3.5040 |
4.1463 |
1.0908 |
2.6892 |
3.7698 |
2.5204 |
4.2996 |
3.7646 |
5.1777 |
3.8947 |
4.3489 |
1.7576 |
| 1.7688 |
| H16 |
3.4564 |
2.1651 |
2.8506 |
2.8716 |
1.0909 |
3.8845 |
4.3486 |
2.4887 |
3.8590 |
3.1699 |
3.8795 |
2.3190 |
3.1409 |
1.7707 |
1.7688 |
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Maximum atom distance is 5.6326Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.709 |
|
C1 |
C2 |
C5 |
112.086 |
|
C2 |
C1 |
O6 |
125.559 |
|
C2 |
C3 |
C4 |
113.884 |
|
C3 |
C2 |
C5 |
114.183 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
104.717 |
|
C2 |
C1 |
H7 |
114.300 |
|
C2 |
C3 |
H9 |
108.872 |
|
C2 |
C3 |
H10 |
108.639 |
|
C2 |
C5 |
H14 |
110.606 |
|
C2 |
C5 |
H15 |
110.966 |
|
C2 |
C5 |
H16 |
111.202 |
|
C3 |
C2 |
H8 |
106.862 |
|
C3 |
C4 |
H11 |
110.845 |
|
C3 |
C4 |
H12 |
111.864 |
|
C3 |
C4 |
H13 |
111.057 |
|
C4 |
C3 |
H9 |
109.094 |
|
C4 |
C3 |
H10 |
109.821 |
|
C5 |
C2 |
H8 |
109.733 |
|
O6 |
C1 |
H7 |
120.140 |
|
H9 |
C3 |
H10 |
106.247 |
|
H11 |
C4 |
H12 |
107.407 |
|
H11 |
C4 |
H13 |
107.703 |
|
H12 |
C4 |
H13 |
107.778 |
|
H14 |
C5 |
H15 |
107.217 |
|
H14 |
C5 |
H16 |
108.376 |
|
H15 |
C5 |
H16 |
108.338 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.