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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
QCISD/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3748 |
-0.6964 |
0.2163 |
|
1.3685 |
-0.7084 |
0.2173 |
| C2 |
-0.0828 |
0.0725 |
0.4108 |
|
0.0861 |
0.0772 |
0.4092 |
| C3 |
1.0499 |
-0.6922 |
-0.2984 |
|
-1.0592 |
-0.6847 |
-0.2826 |
| C4 |
2.4433 |
-0.1366 |
0.0024 |
|
-2.4446 |
-0.1099 |
0.0192 |
| C5 |
-0.2302 |
1.5209 |
-0.0476 |
|
0.2464 |
1.5175 |
-0.0697 |
| O6 |
-2.3860 |
-0.2430 |
-0.2625 |
|
2.3816 |
-0.2726 |
-0.2738 |
| H7 |
-1.3327 |
-1.7559 |
0.5461 |
|
1.3170 |
-1.7629 |
0.5617 |
| H8 |
0.1239 |
0.0405 |
1.4910 |
|
-0.1141 |
0.0619 |
1.4911 |
| H9 |
1.0119 |
-1.7455 |
0.0033 |
|
-1.0308 |
-1.7341 |
0.0332 |
| H10 |
0.8674 |
-0.6718 |
-1.3792 |
|
-0.8833 |
-0.6808 |
-1.3646 |
| H11 |
3.2147 |
-0.7499 |
-0.4693 |
|
-3.2255 |
-0.7210 |
-0.4394 |
| H12 |
2.5594 |
0.8837 |
-0.3688 |
|
-2.5520 |
0.9065 |
-0.3651 |
| H13 |
2.6345 |
-0.1265 |
1.0795 |
|
-2.6289 |
-0.0832 |
1.0972 |
| H14 |
-0.3873 |
1.5653 |
-1.1283 |
|
0.3972 |
1.5456 |
-1.1518 |
| H15 |
-1.0939 |
1.9892 |
0.4272 |
|
1.1180 |
1.9828 |
0.3935 |
| H16 |
0.6579 |
2.1057 |
0.1978 |
|
-0.6338 |
2.1152 |
0.1733 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5161 |
2.4788 |
3.8649 |
2.5092 |
1.2072 |
1.1105 |
2.1010 |
2.6159 |
2.7521 |
4.6408 |
4.2799 |
4.1406 |
2.8104 |
2.7085 |
3.4618 |
| C2 |
1.5161 |
|
1.5397 |
2.5675 |
1.5263 |
2.4203 |
2.2190 |
1.1003 |
2.1609 |
2.1589 |
3.5106 |
2.8718 |
2.8055 |
2.1656 |
2.1671 |
2.1743 |
| C3 |
2.4788 |
1.5397 |
|
1.5300 |
2.5689 |
3.4653 |
2.7425 |
2.1439 |
1.0963 |
1.0963 |
2.1723 |
2.1834 |
2.1748 |
2.8019 |
3.5089 |
2.8684 |
| C4 |
3.8649 |
2.5675 |
1.5300 |
| 3.1461 |
4.8378 |
4.1445 |
2.7617 |
2.1534 |
2.1630 |
1.0926 |
1.0919 |
1.0939 |
3.4911 |
4.1487 |
2.8730 |
| C5 |
2.5092 |
1.5263 |
2.5689 |
3.1461 |
| 2.7938 |
3.5080 |
2.1644 |
3.4950 |
2.7903 |
4.1475 |
2.8795 |
3.4916 |
1.0929 |
1.0912 |
1.0913 |
| O6 |
1.2072 |
2.4203 |
3.4653 |
4.8378 |
2.7938 |
| 2.0130 |
3.0749 |
3.7248 |
3.4664 |
5.6274 |
5.0733 |
5.1981 |
2.8310 |
2.6699 |
3.8722 |
| H7 |
1.1105 |
2.2190 |
2.7425 |
4.1445 |
3.5080 |
2.0130 |
| 2.4983 |
2.4067 |
3.1182 |
4.7668 |
4.7910 |
4.3219 |
3.8377 |
3.7547 |
4.3584 |
| H8 |
2.1010 |
1.1003 |
2.1439 |
2.7617 |
2.1644 |
3.0749 |
2.4983 |
| 2.4883 |
3.0493 |
3.7444 |
3.1783 |
2.5496 |
3.0737 |
2.5323 |
2.4945 |
| H9 |
2.6159 |
2.1609 |
1.0963 |
2.1534 |
3.4950 |
3.7248 |
2.4067 |
2.4883 |
| 1.7564 |
2.4630 |
3.0733 |
2.5321 |
3.7683 |
4.3084 |
3.8723 |
| H10 |
2.7521 |
2.1589 |
1.0963 |
2.1630 |
2.7903 |
3.4664 |
3.1182 |
3.0493 |
1.7564 |
| 2.5186 |
2.5106 |
3.0765 |
2.5772 |
3.7671 |
3.2008 |
| H11 |
4.6408 |
3.5106 |
2.1723 |
1.0926 |
4.1475 |
5.6274 |
4.7668 |
3.7444 |
2.4630 |
2.5186 |
| 1.7630 |
1.7675 |
4.3323 |
5.1837 |
3.8906 |
| H12 |
4.2799 |
2.8718 |
2.1834 |
1.0919 |
2.8795 |
5.0733 |
4.7910 |
3.1783 |
3.0733 |
2.5106 |
1.7630 |
| 1.7674 |
3.1184 |
3.8991 |
2.3303 |
| H13 |
4.1406 |
2.8055 |
2.1748 |
1.0939 |
3.4916 |
5.1981 |
4.3219 |
2.5496 |
2.5321 |
3.0765 |
1.7675 |
1.7674 |
| 4.1071 |
4.3363 |
3.1092 |
| H14 |
2.8104 |
2.1656 |
2.8019 |
3.4911 |
1.0929 |
2.8310 |
3.8377 |
3.0737 |
3.7683 |
2.5772 |
4.3323 |
3.1184 |
4.1071 |
| 1.7603 |
1.7729 |
| H15 |
2.7085 |
2.1671 |
3.5089 |
4.1487 |
1.0912 |
2.6699 |
3.7547 |
2.5323 |
4.3084 |
3.7671 |
5.1837 |
3.8991 |
4.3363 |
1.7603 |
| 1.7706 |
| H16 |
3.4618 |
2.1743 |
2.8684 |
2.8730 |
1.0913 |
3.8722 |
4.3584 |
2.4945 |
3.8723 |
3.2008 |
3.8906 |
2.3303 |
3.1092 |
1.7729 |
1.7706 |
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Maximum atom distance is 5.6274Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.419 |
|
C1 |
C2 |
C5 |
111.127 |
|
C2 |
C1 |
O6 |
125.050 |
|
C2 |
C3 |
C4 |
113.520 |
|
C3 |
C2 |
C5 |
113.831 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.738 |
|
C2 |
C1 |
H7 |
114.425 |
|
C2 |
C3 |
H9 |
108.964 |
|
C2 |
C3 |
H10 |
108.809 |
|
C2 |
C5 |
H14 |
110.451 |
|
C2 |
C5 |
H15 |
110.673 |
|
C2 |
C5 |
H16 |
111.243 |
|
C3 |
C2 |
H8 |
107.429 |
|
C3 |
C4 |
H11 |
110.748 |
|
C3 |
C4 |
H12 |
111.672 |
|
C3 |
C4 |
H13 |
110.861 |
|
C4 |
C3 |
H9 |
109.042 |
|
C4 |
C3 |
H10 |
109.795 |
|
C5 |
C2 |
H8 |
109.916 |
|
O6 |
C1 |
H7 |
120.523 |
|
H9 |
C3 |
H10 |
106.468 |
|
H11 |
C4 |
H12 |
107.618 |
|
H11 |
C4 |
H13 |
107.874 |
|
H12 |
C4 |
H13 |
107.911 |
|
H14 |
C5 |
H15 |
107.399 |
|
H14 |
C5 |
H16 |
108.517 |
|
H15 |
C5 |
H16 |
108.439 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.