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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
HF/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0894 |
0.0000 |
|
-0.0200 |
-1.0892 |
0.0000 |
| C2 |
1.2660 |
0.3717 |
0.0000 |
|
-1.2726 |
-0.3484 |
0.0000 |
| C3 |
-1.1844 |
0.4378 |
0.0000 |
|
1.1761 |
-0.4595 |
0.0000 |
| O4 |
1.3495 |
-0.8644 |
0.0000 |
|
-1.3334 |
0.8891 |
0.0000 |
| O5 |
-1.3516 |
-0.8949 |
0.0000 |
|
1.3678 |
0.8699 |
0.0000 |
| H6 |
-0.5341 |
-1.4024 |
0.0000 |
|
0.5598 |
1.3923 |
0.0000 |
| H7 |
0.0099 |
2.1584 |
0.0000 |
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-0.0496 |
-2.1579 |
0.0000 |
| H8 |
2.1709 |
0.9662 |
0.0000 |
|
-2.1883 |
-0.9261 |
0.0000 |
| H9 |
-2.1197 |
0.9580 |
0.0000 |
|
2.1017 |
-0.9968 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4553 |
1.3518 |
2.3746 |
2.4009 |
2.5484 |
1.0690 |
2.1744 |
2.1237 |
| C2 |
1.4553 |
| 2.4513 |
1.2389 |
2.9079 |
2.5274 |
2.1840 |
1.0826 |
3.4360 |
| C3 |
1.3518 |
2.4513 |
| 2.8490 |
1.3432 |
1.9518 |
2.0944 |
3.3966 |
1.0702 |
| O4 |
2.3746 |
1.2389 |
2.8490 |
| 2.7013 |
1.9589 |
3.3063 |
2.0064 |
3.9187 |
| O5 |
2.4009 |
2.9079 |
1.3432 |
2.7013 |
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0.9623 |
3.3431 |
3.9839 |
2.0057 |
| H6 |
2.5484 |
2.5274 |
1.9518 |
1.9589 |
0.9623 |
| 3.6021 |
3.5954 |
2.8435 |
| H7 |
1.0690 |
2.1840 |
2.0944 |
3.3063 |
3.3431 |
3.6021 |
| 2.4681 |
2.4446 |
| H8 |
2.1744 |
1.0826 |
3.3966 |
2.0064 |
3.9839 |
3.5954 |
2.4681 |
| 4.2905 |
| H9 |
2.1237 |
3.4360 |
1.0702 |
3.9187 |
2.0057 |
2.8435 |
2.4446 |
4.2905 |
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Maximum atom distance is 4.2905Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
123.415 |
|
C1 |
C3 |
O5 |
125.968 |
|
C2 |
C1 |
C3 |
121.635 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.151 |
|
C1 |
C3 |
H9 |
122.102 |
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C2 |
C1 |
H7 |
119.019 |
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C3 |
C1 |
H7 |
119.346 |
|
C3 |
O5 |
H6 |
114.679 |
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O4 |
C2 |
H8 |
119.434 |
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O5 |
C3 |
H9 |
111.929 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.