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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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Geometry for C3H3NO (Oxazole)
1A' CS
1910171554
InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H INChIKey=ZCQWOFVYLHDMMC-UHFFFAOYSA-N
B1B95/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0959 |
0.3068 |
0.0000 |
|
1.0628 |
-0.4069 |
0.0000 |
| C2 |
0.0000 |
1.0885 |
0.0000 |
|
-0.1008 |
-1.0838 |
0.0000 |
| N3 |
1.1199 |
0.4611 |
0.0000 |
|
-1.1578 |
-0.3554 |
0.0000 |
| C4 |
0.7488 |
-0.8688 |
0.0000 |
|
-0.6651 |
0.9344 |
0.0000 |
| C5 |
-0.5942 |
-0.9559 |
0.0000 |
|
0.6802 |
0.8967 |
0.0000 |
| H6 |
-0.1693 |
2.1506 |
0.0000 |
|
-0.0307 |
-2.1571 |
0.0000 |
| H7 |
1.4787 |
-1.6589 |
0.0000 |
|
-1.3187 |
1.7887 |
0.0000 |
| H8 |
-1.3095 |
-1.7562 |
0.0000 |
|
1.4665 |
1.6274 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| O1 |
|
1.3461 |
2.2212 |
2.1875 |
1.3587 |
2.0636 |
3.2391 |
2.0740 |
| C2 |
1.3461 |
|
1.2837 |
2.0957 |
2.1290 |
1.0756 |
3.1200 |
3.1316 |
| N3 |
2.2212 |
1.2837 |
|
1.3807 |
2.2240 |
2.1252 |
2.1501 |
3.2891 |
| C4 |
2.1875 |
2.0957 |
1.3807 |
|
1.3459 |
3.1559 |
1.0755 |
2.2414 |
| C5 |
1.3587 |
2.1290 |
2.2240 |
1.3459 |
| 3.1354 |
2.1888 |
1.0734 |
| H6 |
2.0636 |
1.0756 |
2.1252 |
3.1559 |
3.1354 |
| 4.1506 |
4.0698 |
| H7 |
3.2391 |
3.1200 |
2.1501 |
1.0755 |
2.1888 |
4.1506 |
| 2.7898 |
| H8 |
2.0740 |
3.1316 |
3.2891 |
2.2414 |
1.0734 |
4.0698 |
2.7898 |
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Maximum atom distance is 4.1506Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
N3 |
115.241 |
|
O1 |
C5 |
C4 |
107.962 |
|
C2 |
O1 |
C5 |
103.831 |
|
C2 |
N3 |
C4 |
103.666 |
|
N3 |
C4 |
C5 |
109.300 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
116.446 |
|
O1 |
C5 |
H8 |
116.545 |
|
N3 |
C2 |
H6 |
128.313 |
|
N3 |
C4 |
H7 |
121.676 |
|
C4 |
C5 |
H8 |
135.494 |
|
C5 |
C4 |
H7 |
129.024 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.