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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
QCISD(T)=FULL/6-31G*
Point group is Cs
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
O1 |
-1.1105 |
0.3111 |
0.0000 |
C2 |
0.0000 |
1.1029 |
0.0000 |
N3 |
1.1340 |
0.4684 |
0.0000 |
C4 |
0.7563 |
-0.8817 |
0.0000 |
C5 |
-0.5994 |
-0.9694 |
0.0000 |
H6 |
-0.1689 |
2.1729 |
0.0000 |
H7 |
1.4932 |
-1.6759 |
0.0000 |
H8 |
-1.3196 |
-1.7759 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
O1 |
|
1.3638 |
2.2500 |
2.2153 |
1.3788 |
2.0863 |
3.2752 |
2.0975 |
C2 |
1.3638 |
|
1.2994 |
2.1238 |
2.1573 |
1.0833 |
3.1545 |
3.1668 |
N3 |
2.2500 |
1.2994 |
|
1.4019 |
2.2521 |
2.1454 |
2.1741 |
3.3252 |
C4 |
2.2153 |
2.1238 |
1.4019 |
|
1.3585 |
3.1916 |
1.0834 |
2.2603 |
C5 |
1.3788 |
2.1573 |
2.2521 |
1.3585 |
| 3.1717 |
2.2087 |
1.0812 |
H6 |
2.0863 |
1.0833 |
2.1454 |
3.1916 |
3.1717 |
| 4.1923 |
4.1131 |
H7 |
3.2752 |
3.1545 |
2.1741 |
1.0834 |
2.2087 |
4.1923 |
| 2.8146 |
H8 |
2.0975 |
3.1668 |
3.3252 |
2.2603 |
1.0812 |
4.1131 |
2.8146 |
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Maximum atom distance is 4.1923Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
N3 |
115.285 |
|
O1 |
C5 |
C4 |
108.052 |
C2 |
O1 |
C5 |
103.733 |
|
C2 |
N3 |
C4 |
103.597 |
N3 |
C4 |
C5 |
109.334 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H6 |
116.520 |
|
O1 |
C5 |
H8 |
116.481 |
N3 |
C2 |
H6 |
128.195 |
|
N3 |
C4 |
H7 |
121.512 |
C4 |
C5 |
H8 |
135.467 |
|
C5 |
C4 |
H7 |
129.154 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.