|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H4O2 (propenalol)
1A' CS
1910171554
InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H/b2-1- INChIKey=GMSHJLUJOABYOM-UPHRSURJSA-N
MP2=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.1559 |
0.0000 |
|
-0.0007 |
-1.1559 |
0.0000 |
| C2 |
1.2456 |
0.3614 |
0.0000 |
|
-1.2459 |
-0.3607 |
0.0000 |
| C3 |
-1.1921 |
0.4498 |
0.0000 |
|
1.1918 |
-0.4506 |
0.0000 |
| O4 |
1.2212 |
-0.9315 |
0.0000 |
|
-1.2206 |
0.9323 |
0.0000 |
| O5 |
-1.2447 |
-0.9130 |
0.0000 |
|
1.2453 |
0.9122 |
0.0000 |
| H6 |
-0.2116 |
-1.1489 |
0.0000 |
|
0.2123 |
1.1487 |
0.0000 |
| H7 |
0.0299 |
2.2492 |
0.0000 |
|
-0.0313 |
-2.2492 |
0.0000 |
| H8 |
2.2268 |
0.8978 |
0.0000 |
|
-2.2274 |
-0.8964 |
0.0000 |
| H9 |
-2.1782 |
0.9546 |
0.0000 |
|
2.1776 |
-0.9560 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4774 |
1.3855 |
2.4184 |
2.4145 |
2.3145 |
1.0937 |
2.2417 |
2.1875 |
| C2 |
1.4774 |
| 2.4393 |
1.2932 |
2.7975 |
2.0987 |
2.2454 |
1.1182 |
3.4748 |
| C3 |
1.3855 |
2.4393 |
| 2.7806 |
1.3638 |
1.8754 |
2.1751 |
3.4481 |
1.1078 |
| O4 |
2.4184 |
1.2932 |
2.7806 |
| 2.4659 |
1.4492 |
3.3965 |
2.0875 |
3.8876 |
| O5 |
2.4145 |
2.7975 |
1.3638 |
2.4659 |
|
1.0597 |
3.4094 |
3.9154 |
2.0879 |
| H6 |
2.3145 |
2.0987 |
1.8754 |
1.4492 |
1.0597 |
| 3.4067 |
3.1835 |
2.8796 |
| H7 |
1.0937 |
2.2454 |
2.1751 |
3.3965 |
3.4094 |
3.4067 |
| 2.5793 |
2.5596 |
| H8 |
2.2417 |
1.1182 |
3.4481 |
2.0875 |
3.9154 |
3.1835 |
2.5793 |
| 4.4054 |
| H9 |
2.1875 |
3.4748 |
1.1078 |
3.8876 |
2.0879 |
2.8796 |
2.5596 |
4.4054 |
|
Maximum atom distance is 4.4054Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
121.447 |
|
C1 |
C3 |
O5 |
122.851 |
|
C2 |
C1 |
C3 |
116.830 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.807 |
|
C1 |
C3 |
H9 |
122.252 |
|
C2 |
C1 |
H7 |
120.966 |
|
C3 |
C1 |
H7 |
122.204 |
|
C3 |
O5 |
H6 |
100.650 |
|
O4 |
C2 |
H8 |
119.746 |
|
O5 |
C3 |
H9 |
114.897 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.