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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0974 |
0.0000 |
|
0.0000 |
-1.0974 |
0.0000 |
| C2 |
1.2336 |
0.3635 |
0.0000 |
|
-1.2336 |
-0.3635 |
0.0000 |
| C3 |
-1.1838 |
0.4244 |
0.0000 |
|
1.1838 |
-0.4244 |
0.0000 |
| O4 |
1.2905 |
-0.8734 |
0.0000 |
|
-1.2905 |
0.8734 |
0.0000 |
| O5 |
-1.2883 |
-0.8907 |
0.0000 |
|
1.2882 |
0.8908 |
0.0000 |
| H6 |
-0.3542 |
-1.2488 |
0.0000 |
|
0.3541 |
1.2488 |
0.0000 |
| H7 |
0.0086 |
2.1775 |
0.0000 |
|
-0.0085 |
-2.1775 |
0.0000 |
| H8 |
2.1718 |
0.9409 |
0.0000 |
|
-2.1718 |
-0.9410 |
0.0000 |
| H9 |
-2.1430 |
0.9317 |
0.0000 |
|
2.1430 |
-0.9317 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4354 |
1.3617 |
2.3557 |
2.3690 |
2.3728 |
1.0801 |
2.1774 |
2.1494 |
| C2 |
1.4354 |
| 2.4181 |
1.2382 |
2.8165 |
2.2629 |
2.1889 |
1.1016 |
3.4241 |
| C3 |
1.3617 |
2.4181 |
| 2.7939 |
1.3193 |
1.8676 |
2.1201 |
3.3951 |
1.0852 |
| O4 |
2.3557 |
1.2382 |
2.7939 |
| 2.5788 |
1.6869 |
3.3092 |
2.0171 |
3.8791 |
| O5 |
2.3690 |
2.8165 |
1.3193 |
2.5788 |
|
1.0004 |
3.3310 |
3.9150 |
2.0130 |
| H6 |
2.3728 |
2.2629 |
1.8676 |
1.6869 |
1.0004 |
| 3.4454 |
3.3430 |
2.8204 |
| H7 |
1.0801 |
2.1889 |
2.1201 |
3.3092 |
3.3310 |
3.4454 |
| 2.4917 |
2.4862 |
| H8 |
2.1774 |
1.1016 |
3.3951 |
2.0171 |
3.9150 |
3.3430 |
2.4917 |
| 4.3148 |
| H9 |
2.1494 |
3.4241 |
1.0852 |
3.8791 |
2.0130 |
2.8204 |
2.4862 |
4.3148 |
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Maximum atom distance is 4.3148Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
123.380 |
|
C1 |
C3 |
O5 |
124.162 |
|
C2 |
C1 |
C3 |
119.632 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.638 |
|
C1 |
C3 |
H9 |
122.507 |
|
C2 |
C1 |
H7 |
120.293 |
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C3 |
C1 |
H7 |
120.074 |
|
C3 |
O5 |
H6 |
106.430 |
|
O4 |
C2 |
H8 |
118.982 |
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O5 |
C3 |
H9 |
113.331 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.