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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 CHOCHCHCH3 (2-Butenal)
1A' CS
1910171554
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3 INChIKey=MLUCVPSAIODCQM-UHFFFAOYSA-N
wB97X-D/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.3715 |
-0.4737 |
0.0000 |
|
-2.4101 |
-0.2001 |
0.0000 |
| C2 |
0.8935 |
-0.6478 |
0.0000 |
|
-1.0378 |
0.3756 |
0.0000 |
| C3 |
0.0000 |
0.3368 |
0.0000 |
|
0.0931 |
-0.3236 |
0.0000 |
| C4 |
-1.4336 |
0.0447 |
0.0000 |
|
1.3901 |
0.3532 |
0.0000 |
| O5 |
-2.2983 |
0.8862 |
0.0000 |
|
2.4537 |
-0.2166 |
0.0000 |
| H6 |
-1.6952 |
-1.0316 |
0.0000 |
|
1.3441 |
1.4598 |
0.0000 |
| H7 |
0.2922 |
1.3801 |
0.0000 |
|
0.1006 |
-1.4071 |
0.0000 |
| H8 |
0.5245 |
-1.6704 |
0.0000 |
|
-0.9656 |
1.4604 |
0.0000 |
| H9 |
2.6528 |
0.5780 |
0.0000 |
|
-2.3897 |
-1.2886 |
0.0000 |
| H10 |
2.8118 |
-0.9532 |
0.8763 |
|
-2.9657 |
0.1390 |
0.8763 |
| H11 |
2.8118 |
-0.9532 |
-0.8763 |
|
-2.9657 |
0.1390 |
-0.8763 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4882 |
2.5062 |
3.8402 |
4.8638 |
4.1048 |
2.7857 |
2.2009 |
1.0887 |
1.0916 |
1.0916 |
| C2 |
1.4882 |
|
1.3295 |
2.4280 |
3.5413 |
2.6170 |
2.1151 |
1.0872 |
2.1442 |
2.1309 |
2.1309 |
| C3 |
2.5062 |
1.3295 |
|
1.4630 |
2.3631 |
2.1785 |
1.0835 |
2.0745 |
2.6637 |
3.2153 |
3.2153 |
| C4 |
3.8402 |
2.4280 |
1.4630 |
|
1.2066 |
1.1076 |
2.1820 |
2.6030 |
4.1210 |
4.4482 |
4.4482 |
| O5 |
4.8638 |
3.5413 |
2.3631 |
1.2066 |
| 2.0104 |
2.6371 |
3.8085 |
4.9607 |
5.5013 |
5.5013 |
| H6 |
4.1048 |
2.6170 |
2.1785 |
1.1076 |
2.0104 |
| 3.1250 |
2.3097 |
4.6363 |
4.5920 |
4.5920 |
| H7 |
2.7857 |
2.1151 |
1.0835 |
2.1820 |
2.6371 |
3.1250 |
| 3.0593 |
2.4931 |
3.5441 |
3.5441 |
| H8 |
2.2009 |
1.0872 |
2.0745 |
2.6030 |
3.8085 |
2.3097 |
3.0593 |
| 3.0960 |
2.5523 |
2.5523 |
| H9 |
1.0887 |
2.1442 |
2.6637 |
4.1210 |
4.9607 |
4.6363 |
2.4931 |
3.0960 |
| 1.7714 |
1.7714 |
| H10 |
1.0916 |
2.1309 |
3.2153 |
4.4482 |
5.5013 |
4.5920 |
3.5441 |
2.5523 |
1.7714 |
| 1.7526 |
| H11 |
1.0916 |
2.1309 |
3.2153 |
4.4482 |
5.5013 |
4.5920 |
3.5441 |
2.5523 |
1.7714 |
1.7526 |
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Maximum atom distance is 5.5013Å
between atoms O5 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.509 |
|
C2 |
C3 |
C4 |
120.713 |
|
C3 |
C4 |
O5 |
124.268 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.563 |
|
C2 |
C1 |
H9 |
111.690 |
|
C2 |
C1 |
H10 |
110.436 |
|
C2 |
C1 |
H11 |
110.436 |
|
C2 |
C3 |
H7 |
122.130 |
|
C3 |
C2 |
H8 |
117.928 |
|
C3 |
C4 |
H6 |
115.175 |
|
C4 |
C3 |
H7 |
117.157 |
|
O5 |
C4 |
H6 |
120.556 |
|
H9 |
C1 |
H10 |
108.672 |
|
H9 |
C1 |
H11 |
108.672 |
|
H10 |
C1 |
H11 |
106.786 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.