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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/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.1289 |
0.0000 |
|
-0.0067 |
-1.1289 |
0.0000 |
| C2 |
1.2516 |
0.3887 |
0.0000 |
|
-1.2538 |
-0.3812 |
0.0000 |
| C3 |
-1.2022 |
0.4392 |
0.0000 |
|
1.1996 |
-0.4463 |
0.0000 |
| O4 |
1.2934 |
-0.8960 |
0.0000 |
|
-1.2880 |
0.9037 |
0.0000 |
| O5 |
-1.2899 |
-0.9193 |
0.0000 |
|
1.2953 |
0.9116 |
0.0000 |
| H6 |
-0.3545 |
-1.3075 |
0.0000 |
|
0.3623 |
1.3054 |
0.0000 |
| H7 |
0.0059 |
2.2130 |
0.0000 |
|
-0.0190 |
-2.2130 |
0.0000 |
| H8 |
2.1983 |
0.9502 |
0.0000 |
|
-2.2039 |
-0.9371 |
0.0000 |
| H9 |
-2.1741 |
0.9262 |
0.0000 |
|
2.1685 |
-0.9391 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4541 |
1.3860 |
2.4028 |
2.4205 |
2.4621 |
1.0841 |
2.2056 |
2.1835 |
| C2 |
1.4541 |
| 2.4543 |
1.2854 |
2.8582 |
2.3359 |
2.2091 |
1.1007 |
3.4675 |
| C3 |
1.3860 |
2.4543 |
| 2.8303 |
1.3613 |
1.9415 |
2.1462 |
3.4387 |
1.0871 |
| O4 |
2.4028 |
1.2854 |
2.8303 |
| 2.5834 |
1.6985 |
3.3651 |
2.0561 |
3.9171 |
| O5 |
2.4205 |
2.8582 |
1.3613 |
2.5834 |
|
1.0128 |
3.3897 |
3.9576 |
2.0463 |
| H6 |
2.4621 |
2.3359 |
1.9415 |
1.6985 |
1.0128 |
| 3.5389 |
3.4079 |
2.8810 |
| H7 |
1.0841 |
2.2091 |
2.1462 |
3.3651 |
3.3897 |
3.5389 |
| 2.5301 |
2.5314 |
| H8 |
2.2056 |
1.1007 |
3.4387 |
2.0561 |
3.9576 |
3.4079 |
2.5301 |
| 4.3724 |
| H9 |
2.1835 |
3.4675 |
1.0871 |
3.9171 |
2.0463 |
2.8810 |
2.5314 |
4.3724 |
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Maximum atom distance is 4.3724Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
122.469 |
|
C1 |
C3 |
O5 |
123.538 |
|
C2 |
C1 |
C3 |
119.552 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.724 |
|
C1 |
C3 |
H9 |
123.538 |
|
C2 |
C1 |
H7 |
120.293 |
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C3 |
C1 |
H7 |
120.154 |
|
C3 |
O5 |
H6 |
108.847 |
|
O4 |
C2 |
H8 |
118.807 |
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O5 |
C3 |
H9 |
112.924 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.