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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 C4H6O (cis-2-butenal)
1A CS
1910171554
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2- INChIKey=MLUCVPSAIODCQM-IHWYPQMZSA-N
BLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.4727 |
0.5904 |
0.0000 |
|
1.5106 |
-0.4853 |
0.0000 |
| C2 |
0.0000 |
0.6917 |
0.0000 |
|
0.0487 |
-0.6900 |
0.0000 |
| C3 |
0.8112 |
-0.3972 |
0.0000 |
|
-0.8371 |
0.3391 |
0.0000 |
| C4 |
2.3194 |
-0.3591 |
0.0000 |
|
-2.3389 |
0.1949 |
0.0000 |
| O5 |
-2.1004 |
-0.4908 |
0.0000 |
|
2.0607 |
0.6374 |
0.0000 |
| H6 |
-2.0561 |
1.5315 |
0.0000 |
|
2.1588 |
-1.3830 |
0.0000 |
| H7 |
0.4303 |
1.6995 |
0.0000 |
|
-0.3096 |
-1.7256 |
0.0000 |
| H8 |
0.3243 |
-1.3774 |
0.0000 |
|
-0.4204 |
1.3512 |
0.0000 |
| H9 |
2.7009 |
0.6723 |
0.0000 |
|
-2.6468 |
-0.8607 |
0.0000 |
| H10 |
2.7283 |
-0.8774 |
0.8851 |
|
-2.7832 |
0.6831 |
0.8851 |
| H11 |
2.7283 |
-0.8774 |
-0.8851 |
|
-2.7832 |
0.6831 |
-0.8851 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4761 |
2.4882 |
3.9091 |
1.2502 |
1.1073 |
2.2026 |
2.6648 |
4.1743 |
4.5371 |
4.5371 |
| C2 |
1.4761 |
|
1.3578 |
2.5463 |
2.4104 |
2.2210 |
1.0958 |
2.0944 |
2.7009 |
3.2693 |
3.2693 |
| C3 |
2.4882 |
1.3578 |
|
1.5087 |
2.9131 |
3.4556 |
2.1310 |
1.0945 |
2.1713 |
2.1654 |
2.1654 |
| C4 |
3.9091 |
2.5463 |
1.5087 |
| 4.4218 |
4.7665 |
2.7940 |
2.2400 |
1.0996 |
1.1041 |
1.1041 |
| O5 |
1.2502 |
2.4104 |
2.9131 |
4.4218 |
| 2.0227 |
3.3469 |
2.5817 |
4.9401 |
4.9243 |
4.9243 |
| H6 |
1.1073 |
2.2210 |
3.4556 |
4.7665 |
2.0227 |
| 2.4921 |
3.7588 |
4.8340 |
5.4292 |
5.4292 |
| H7 |
2.2026 |
1.0958 |
2.1310 |
2.7940 |
3.3469 |
2.4921 |
| 3.0788 |
2.4921 |
3.5643 |
3.5643 |
| H8 |
2.6648 |
2.0944 |
1.0945 |
2.2400 |
2.5817 |
3.7588 |
3.0788 |
| 3.1384 |
2.6101 |
2.6101 |
| H9 |
4.1743 |
2.7009 |
2.1713 |
1.0996 |
4.9401 |
4.8340 |
2.4921 |
3.1384 |
| 1.7848 |
1.7848 |
| H10 |
4.5371 |
3.2693 |
2.1654 |
1.1041 |
4.9243 |
5.4292 |
3.5643 |
2.6101 |
1.7848 |
| 1.7701 |
| H11 |
4.5371 |
3.2693 |
2.1654 |
1.1041 |
4.9243 |
5.4292 |
3.5643 |
2.6101 |
1.7848 |
1.7701 |
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Maximum atom distance is 5.4292Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
122.751 |
|
C2 |
C1 |
O5 |
124.075 |
|
C2 |
C3 |
C4 |
125.239 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
117.055 |
|
C2 |
C1 |
H6 |
117.865 |
|
C2 |
C3 |
H8 |
116.901 |
|
C3 |
C2 |
H7 |
120.193 |
|
C3 |
C4 |
H9 |
111.746 |
|
C3 |
C4 |
H10 |
110.998 |
|
C3 |
C4 |
H11 |
110.998 |
|
C4 |
C3 |
H8 |
117.861 |
|
O5 |
C1 |
H6 |
118.060 |
|
H9 |
C4 |
H10 |
108.166 |
|
H9 |
C4 |
H11 |
108.166 |
|
H10 |
C4 |
H11 |
106.563 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.