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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.1017 |
0.0000 |
|
-0.0064 |
-1.1017 |
0.0000 |
| C2 |
1.2372 |
0.3670 |
0.0000 |
|
-1.2393 |
-0.3598 |
0.0000 |
| C3 |
-1.1867 |
0.4256 |
0.0000 |
|
1.1842 |
-0.4325 |
0.0000 |
| O4 |
1.3020 |
-0.8774 |
0.0000 |
|
-1.2969 |
0.8850 |
0.0000 |
| O5 |
-1.2986 |
-0.8949 |
0.0000 |
|
1.3038 |
0.8874 |
0.0000 |
| H6 |
-0.3618 |
-1.2490 |
0.0000 |
|
0.3690 |
1.2469 |
0.0000 |
| H7 |
0.0061 |
2.1836 |
0.0000 |
|
-0.0189 |
-2.1835 |
0.0000 |
| H8 |
2.1741 |
0.9478 |
0.0000 |
|
-2.1796 |
-0.9351 |
0.0000 |
| H9 |
-2.1485 |
0.9307 |
0.0000 |
|
2.1430 |
-0.9432 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4389 |
1.3657 |
2.3690 |
2.3818 |
2.3784 |
1.0819 |
2.1796 |
2.1553 |
| C2 |
1.4389 |
| 2.4246 |
1.2461 |
2.8325 |
2.2734 |
2.1944 |
1.1024 |
3.4323 |
| C3 |
1.3657 |
2.4246 |
| 2.8092 |
1.3253 |
1.8668 |
2.1244 |
3.4011 |
1.0863 |
| O4 |
2.3690 |
1.2461 |
2.8092 |
| 2.6007 |
1.7048 |
3.3240 |
2.0229 |
3.8955 |
| O5 |
2.3818 |
2.8325 |
1.3253 |
2.6007 |
|
1.0015 |
3.3436 |
3.9314 |
2.0137 |
| H6 |
2.3784 |
2.2734 |
1.8668 |
1.7048 |
1.0015 |
| 3.4523 |
3.3551 |
2.8184 |
| H7 |
1.0819 |
2.1944 |
2.1244 |
3.3240 |
3.3436 |
3.4523 |
| 2.4955 |
2.4924 |
| H8 |
2.1796 |
1.1024 |
3.4011 |
2.0229 |
3.9314 |
3.3551 |
2.4955 |
| 4.3226 |
| H9 |
2.1553 |
3.4323 |
1.0863 |
3.8955 |
2.0137 |
2.8184 |
2.4924 |
4.3226 |
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Maximum atom distance is 4.3226Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
123.686 |
|
C1 |
C3 |
O5 |
124.516 |
|
C2 |
C1 |
C3 |
119.624 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.502 |
|
C1 |
C3 |
H9 |
122.625 |
|
C2 |
C1 |
H7 |
120.379 |
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C3 |
C1 |
H7 |
119.996 |
|
C3 |
O5 |
H6 |
105.859 |
|
O4 |
C2 |
H8 |
118.813 |
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O5 |
C3 |
H9 |
112.859 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.