|
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
wB97X-D/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.1011 |
0.0000 |
|
-0.0004 |
-1.1011 |
0.0000 |
| C2 |
1.2389 |
0.3483 |
0.0000 |
|
-1.2390 |
-0.3478 |
0.0000 |
| C3 |
-1.1778 |
0.4314 |
0.0000 |
|
1.1777 |
-0.4318 |
0.0000 |
| O4 |
1.2826 |
-0.8780 |
0.0000 |
|
-1.2823 |
0.8784 |
0.0000 |
| O5 |
-1.2880 |
-0.8846 |
0.0000 |
|
1.2883 |
0.8841 |
0.0000 |
| H6 |
-0.3743 |
-1.2418 |
0.0000 |
|
0.3748 |
1.2417 |
0.0000 |
| H7 |
0.0155 |
2.1847 |
0.0000 |
|
-0.0164 |
-2.1847 |
0.0000 |
| H8 |
2.1769 |
0.9368 |
0.0000 |
|
-2.1773 |
-0.9360 |
0.0000 |
| H9 |
-2.1416 |
0.9362 |
0.0000 |
|
2.1412 |
-0.9371 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4497 |
1.3549 |
2.3583 |
2.3668 |
2.3726 |
1.0838 |
2.1831 |
2.1479 |
| C2 |
1.4497 |
| 2.4182 |
1.2270 |
2.8116 |
2.2652 |
2.2066 |
1.1074 |
3.4312 |
| C3 |
1.3549 |
2.4182 |
| 2.7871 |
1.3206 |
1.8562 |
2.1209 |
3.3926 |
1.0880 |
| O4 |
2.3583 |
1.2270 |
2.7871 |
| 2.5706 |
1.6964 |
3.3145 |
2.0231 |
3.8751 |
| O5 |
2.3668 |
2.8116 |
1.3206 |
2.5706 |
|
0.9810 |
3.3347 |
3.9144 |
2.0110 |
| H6 |
2.3726 |
2.2652 |
1.8562 |
1.6964 |
0.9810 |
| 3.4487 |
3.3549 |
2.8049 |
| H7 |
1.0838 |
2.2066 |
2.1209 |
3.3145 |
3.3347 |
3.4487 |
| 2.4958 |
2.4924 |
| H8 |
2.1831 |
1.1074 |
3.3926 |
2.0231 |
3.9144 |
3.3549 |
2.4958 |
| 4.3185 |
| H9 |
2.1479 |
3.4312 |
1.0880 |
3.8751 |
2.0110 |
2.8049 |
2.4924 |
4.3185 |
|
Maximum atom distance is 4.3185Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
123.326 |
|
C1 |
C3 |
O5 |
124.405 |
|
C2 |
C1 |
C3 |
119.094 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.612 |
|
C1 |
C3 |
H9 |
122.731 |
|
C2 |
C1 |
H7 |
120.464 |
|
C3 |
C1 |
H7 |
120.443 |
|
C3 |
O5 |
H6 |
106.572 |
|
O4 |
C2 |
H8 |
120.062 |
|
O5 |
C3 |
H9 |
112.864 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.