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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 (β–Propiolactone)
1A' CS
1910171554
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2 INChIKey=VEZXCJBBBCKRPI-UHFFFAOYSA-N
CCD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0368 |
-0.2784 |
0.0000 |
|
-0.3116 |
-1.0273 |
0.0000 |
| C2 |
0.0000 |
0.6253 |
0.0000 |
|
0.6250 |
-0.0201 |
0.0000 |
| O3 |
-0.0659 |
1.8169 |
0.0000 |
|
1.8139 |
-0.1243 |
0.0000 |
| C4 |
1.0854 |
-0.4449 |
0.0000 |
|
-0.4098 |
1.0991 |
0.0000 |
| H5 |
1.7136 |
-0.4423 |
0.8951 |
|
-0.3870 |
1.7269 |
0.8951 |
| H6 |
1.7136 |
-0.4423 |
-0.8951 |
|
-0.3870 |
1.7269 |
-0.8951 |
| C7 |
-0.1063 |
-1.4116 |
0.0000 |
|
-1.4143 |
-0.0608 |
0.0000 |
| H8 |
-0.2400 |
-2.0180 |
-0.8997 |
|
-2.0247 |
-0.1750 |
-0.8997 |
| H9 |
-0.2400 |
-2.0180 |
0.8997 |
|
-2.0247 |
-0.1750 |
0.8997 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
O3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
1.3754 |
2.3094 |
2.1287 |
2.8970 |
2.8970 |
1.4663 |
2.1143 |
2.1143 |
| C2 |
1.3754 |
|
1.1935 |
1.5243 |
2.2085 |
2.2085 |
2.0397 |
2.8025 |
2.8025 |
| O3 |
2.3094 |
1.1935 |
| 2.5380 |
3.0120 |
3.0120 |
3.2288 |
3.9429 |
3.9429 |
| C4 |
2.1287 |
1.5243 |
2.5380 |
|
1.0936 |
1.0936 |
1.5344 |
2.2451 |
2.2451 |
| H5 |
2.8970 |
2.2085 |
3.0120 |
1.0936 |
| 1.7901 |
2.2478 |
3.0856 |
2.5099 |
| H6 |
2.8970 |
2.2085 |
3.0120 |
1.0936 |
1.7901 |
| 2.2478 |
2.5099 |
3.0856 |
| C7 |
1.4663 |
2.0397 |
3.2288 |
1.5344 |
2.2478 |
2.2478 |
|
1.0932 |
1.0932 |
| H8 |
2.1143 |
2.8025 |
3.9429 |
2.2451 |
3.0856 |
2.5099 |
1.0932 |
| 1.7993 |
| H9 |
2.1143 |
2.8025 |
3.9429 |
2.2451 |
2.5099 |
3.0856 |
1.0932 |
1.7993 |
|
Maximum atom distance is 3.9429Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O3 |
127.911 |
|
O1 |
C2 |
C4 |
94.324 |
|
O1 |
C7 |
C4 |
90.341 |
|
C2 |
O1 |
C7 |
91.686 |
|
C2 |
C4 |
C7 |
83.648 |
|
O3 |
C2 |
C4 |
137.765 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H8 |
110.552 |
|
O1 |
C7 |
H9 |
110.552 |
|
C2 |
C4 |
H5 |
114.040 |
|
C2 |
C4 |
H6 |
114.040 |
|
C4 |
C7 |
H8 |
116.389 |
|
C4 |
C7 |
H9 |
116.389 |
|
H5 |
C4 |
H6 |
109.868 |
|
H5 |
C4 |
C7 |
116.596 |
|
H6 |
C4 |
C7 |
116.596 |
|
H8 |
C7 |
H9 |
110.774 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.