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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 C3H4O2 (propenalol)
1A' CS
1910171554
InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H/b2-1- INChIKey=GMSHJLUJOABYOM-UPHRSURJSA-N
wB97X-D/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0976 |
0.0000 |
|
0.0032 |
1.0976 |
0.0000 |
| C2 |
1.2381 |
0.3458 |
0.0000 |
|
1.2391 |
0.3422 |
0.0000 |
| C3 |
-1.1754 |
0.4306 |
0.0000 |
|
-1.1742 |
0.4340 |
0.0000 |
| O4 |
1.2800 |
-0.8745 |
0.0000 |
|
1.2774 |
-0.8783 |
0.0000 |
| O5 |
-1.2864 |
-0.8823 |
0.0000 |
|
-1.2890 |
-0.8785 |
0.0000 |
| H6 |
-0.3790 |
-1.2407 |
0.0000 |
|
-0.3827 |
-1.2396 |
0.0000 |
| H7 |
0.0152 |
2.1792 |
0.0000 |
|
0.0216 |
2.1792 |
0.0000 |
| H8 |
2.1752 |
0.9335 |
0.0000 |
|
2.1779 |
0.9271 |
0.0000 |
| H9 |
-2.1359 |
0.9386 |
0.0000 |
|
-2.1331 |
0.9448 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4484 |
1.3515 |
2.3511 |
2.3611 |
2.3688 |
1.0817 |
2.1814 |
2.1418 |
| C2 |
1.4484 |
| 2.4150 |
1.2211 |
2.8073 |
2.2654 |
2.2038 |
1.1061 |
3.4256 |
| C3 |
1.3515 |
2.4150 |
| 2.7807 |
1.3175 |
1.8513 |
2.1155 |
3.3882 |
1.0865 |
| O4 |
2.3511 |
1.2211 |
2.7807 |
| 2.5664 |
1.6990 |
3.3053 |
2.0175 |
3.8673 |
| O5 |
2.3611 |
2.8073 |
1.3175 |
2.5664 |
|
0.9756 |
3.3267 |
3.9089 |
2.0093 |
| H6 |
2.3688 |
2.2654 |
1.8513 |
1.6990 |
0.9756 |
| 3.4426 |
3.3543 |
2.7993 |
| H7 |
1.0817 |
2.2038 |
2.1155 |
3.3053 |
3.3267 |
3.4426 |
| 2.4935 |
2.4832 |
| H8 |
2.1814 |
1.1061 |
3.3882 |
2.0175 |
3.9089 |
3.3543 |
2.4935 |
| 4.3111 |
| H9 |
2.1418 |
3.4256 |
1.0865 |
3.8673 |
2.0093 |
2.7993 |
2.4832 |
4.3111 |
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Maximum atom distance is 4.3111Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
123.235 |
|
C1 |
C3 |
O5 |
124.404 |
|
C2 |
C1 |
C3 |
119.159 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.642 |
|
C1 |
C3 |
H9 |
122.550 |
|
C2 |
C1 |
H7 |
120.463 |
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C3 |
C1 |
H7 |
120.378 |
|
C3 |
O5 |
H6 |
106.725 |
|
O4 |
C2 |
H8 |
120.122 |
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O5 |
C3 |
H9 |
113.045 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.