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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
B3LYP/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0327 |
-0.2779 |
0.0000 |
|
-0.3146 |
-1.0221 |
0.0000 |
| C2 |
0.0000 |
0.6286 |
0.0000 |
|
0.6282 |
-0.0224 |
0.0000 |
| O3 |
-0.0721 |
1.8139 |
0.0000 |
|
1.8102 |
-0.1368 |
0.0000 |
| C4 |
1.0848 |
-0.4442 |
0.0000 |
|
-0.4052 |
1.0999 |
0.0000 |
| H5 |
1.7095 |
-0.4400 |
0.8897 |
|
-0.3787 |
1.7241 |
0.8897 |
| H6 |
1.7095 |
-0.4400 |
-0.8897 |
|
-0.3787 |
1.7241 |
-0.8897 |
| C7 |
-0.1023 |
-1.4140 |
0.0000 |
|
-1.4167 |
-0.0518 |
0.0000 |
| H8 |
-0.2379 |
-2.0151 |
-0.8955 |
|
-2.0223 |
-0.1658 |
-0.8955 |
| H9 |
-0.2379 |
-2.0151 |
0.8955 |
|
-2.0223 |
-0.1658 |
0.8955 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
O3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
| O1 |
|
1.3741 |
2.3018 |
2.1240 |
2.8875 |
2.8875 |
1.4684 |
2.1099 |
2.1099 |
| C2 |
1.3741 |
|
1.1874 |
1.5257 |
2.2036 |
2.2036 |
2.0452 |
2.8014 |
2.8014 |
| O3 |
2.3018 |
1.1874 |
| 2.5372 |
3.0076 |
3.0076 |
3.2280 |
3.9358 |
3.9358 |
| C4 |
2.1240 |
1.5257 |
2.5372 |
|
1.0872 |
1.0872 |
1.5329 |
2.2404 |
2.2404 |
| H5 |
2.8875 |
2.2036 |
3.0076 |
1.0872 |
| 1.7795 |
2.2412 |
3.0758 |
2.5046 |
| H6 |
2.8875 |
2.2036 |
3.0076 |
1.0872 |
1.7795 |
| 2.2412 |
2.5046 |
3.0758 |
| C7 |
1.4684 |
2.0452 |
3.2280 |
1.5329 |
2.2412 |
2.2412 |
|
1.0871 |
1.0871 |
| H8 |
2.1099 |
2.8014 |
3.9358 |
2.2404 |
3.0758 |
2.5046 |
1.0871 |
| 1.7911 |
| H9 |
2.1099 |
2.8014 |
3.9358 |
2.2404 |
2.5046 |
3.0758 |
1.0871 |
1.7911 |
|
Maximum atom distance is 3.9358Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O3 |
127.799 |
|
O1 |
C2 |
C4 |
94.038 |
|
O1 |
C7 |
C4 |
90.068 |
|
C2 |
O1 |
C7 |
91.963 |
|
C2 |
C4 |
C7 |
83.930 |
|
O3 |
C2 |
C4 |
138.162 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C7 |
H8 |
110.415 |
|
O1 |
C7 |
H9 |
110.415 |
|
C2 |
C4 |
H5 |
113.946 |
|
C2 |
C4 |
H6 |
113.946 |
|
C4 |
C7 |
H8 |
116.515 |
|
C4 |
C7 |
H9 |
116.515 |
|
H5 |
C4 |
H6 |
109.850 |
|
H5 |
C4 |
C7 |
116.580 |
|
H6 |
C4 |
C7 |
116.580 |
|
H8 |
C7 |
H9 |
110.935 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.