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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0824 |
-0.3065 |
0.0000 |
|
-0.3443 |
-1.0710 |
0.0000 |
| C2 |
0.0000 |
0.6538 |
0.0000 |
|
0.6534 |
-0.0230 |
0.0000 |
| O3 |
-0.0900 |
1.8660 |
0.0000 |
|
1.8617 |
-0.1555 |
0.0000 |
| C4 |
1.1107 |
-0.4417 |
0.0000 |
|
-0.4024 |
1.1255 |
0.0000 |
| H5 |
1.7295 |
-0.4355 |
0.8991 |
|
-0.3744 |
1.7438 |
0.8991 |
| H6 |
1.7295 |
-0.4355 |
-0.8991 |
|
-0.3744 |
1.7438 |
-0.8991 |
| C7 |
-0.0674 |
-1.4602 |
0.0000 |
|
-1.4616 |
-0.0160 |
0.0000 |
| H8 |
-0.1698 |
-2.0583 |
-0.9033 |
|
-2.0630 |
-0.0974 |
-0.9033 |
| H9 |
-0.1698 |
-2.0583 |
0.9033 |
|
-2.0630 |
-0.0974 |
0.9033 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
O3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
1.4470 |
2.3885 |
2.1973 |
2.9550 |
2.9550 |
1.5367 |
2.1721 |
2.1721 |
| C2 |
1.4470 |
|
1.2156 |
1.5600 |
2.2330 |
2.2330 |
2.1150 |
2.8636 |
2.8636 |
| O3 |
2.3885 |
1.2156 |
| 2.6014 |
3.0685 |
3.0685 |
3.3263 |
4.0278 |
4.0278 |
| C4 |
2.1973 |
1.5600 |
2.6014 |
|
1.0915 |
1.0915 |
1.5573 |
2.2515 |
2.2515 |
| H5 |
2.9550 |
2.2330 |
3.0685 |
1.0915 |
| 1.7982 |
2.2555 |
3.0806 |
2.4982 |
| H6 |
2.9550 |
2.2330 |
3.0685 |
1.0915 |
1.7982 |
| 2.2555 |
2.4982 |
3.0806 |
| C7 |
1.5367 |
2.1150 |
3.3263 |
1.5573 |
2.2555 |
2.2555 |
|
1.0882 |
1.0882 |
| H8 |
2.1721 |
2.8636 |
4.0278 |
2.2515 |
3.0806 |
2.4982 |
1.0882 |
| 1.8066 |
| H9 |
2.1721 |
2.8636 |
4.0278 |
2.2515 |
2.4982 |
3.0806 |
1.0882 |
1.8066 |
|
Maximum atom distance is 4.0278Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O3 |
127.331 |
|
O1 |
C2 |
C4 |
93.819 |
|
O1 |
C7 |
C4 |
90.499 |
|
C2 |
O1 |
C7 |
90.234 |
|
C2 |
C4 |
C7 |
85.449 |
|
O3 |
C2 |
C4 |
138.850 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H8 |
110.517 |
|
O1 |
C7 |
H9 |
110.517 |
|
C2 |
C4 |
H5 |
113.556 |
|
C2 |
C4 |
H6 |
113.556 |
|
C4 |
C7 |
H8 |
115.513 |
|
C4 |
C7 |
H9 |
115.513 |
|
H5 |
C4 |
H6 |
110.922 |
|
H5 |
C4 |
C7 |
115.634 |
|
H6 |
C4 |
C7 |
115.634 |
|
H8 |
C7 |
H9 |
112.209 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.