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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
MP2=FULL/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.1076 |
0.3111 |
0.0000 |
|
-1.0755 |
0.4085 |
0.0000 |
| C2 |
0.0000 |
1.0921 |
0.0000 |
|
0.0972 |
1.0877 |
0.0000 |
| N3 |
1.1348 |
0.4594 |
0.0000 |
|
1.1711 |
0.3566 |
0.0000 |
| C4 |
0.7571 |
-0.8752 |
0.0000 |
|
0.6763 |
-0.9391 |
0.0000 |
| C5 |
-0.6029 |
-0.9559 |
0.0000 |
|
-0.6855 |
-0.8985 |
0.0000 |
| H6 |
-0.1707 |
2.1568 |
0.0000 |
|
0.0219 |
2.1634 |
0.0000 |
| H7 |
1.4853 |
-1.6707 |
0.0000 |
|
1.3308 |
-1.7963 |
0.0000 |
| H8 |
-1.3229 |
-1.7563 |
0.0000 |
|
-1.4740 |
-1.6316 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| O1 |
|
1.3552 |
2.2473 |
2.2101 |
1.3639 |
2.0698 |
3.2636 |
2.0786 |
| C2 |
1.3552 |
|
1.2992 |
2.1079 |
2.1349 |
1.0783 |
3.1368 |
3.1406 |
| N3 |
2.2473 |
1.2992 |
|
1.3870 |
2.2411 |
2.1414 |
2.1587 |
3.3090 |
| C4 |
2.2101 |
2.1079 |
1.3870 |
|
1.3624 |
3.1708 |
1.0785 |
2.2590 |
| C5 |
1.3639 |
2.1349 |
2.2411 |
1.3624 |
| 3.1426 |
2.2071 |
1.0766 |
| H6 |
2.0698 |
1.0783 |
2.1414 |
3.1708 |
3.1426 |
| 4.1704 |
4.0792 |
| H7 |
3.2636 |
3.1368 |
2.1587 |
1.0785 |
2.2071 |
4.1704 |
| 2.8096 |
| H8 |
2.0786 |
3.1406 |
3.3090 |
2.2590 |
1.0766 |
4.0792 |
2.8096 |
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Maximum atom distance is 4.1704Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
N3 |
115.670 |
|
O1 |
C5 |
C4 |
108.322 |
|
C2 |
O1 |
C5 |
103.468 |
|
C2 |
N3 |
C4 |
103.343 |
|
N3 |
C4 |
C5 |
109.197 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
116.078 |
|
O1 |
C5 |
H8 |
116.304 |
|
N3 |
C2 |
H6 |
128.252 |
|
N3 |
C4 |
H7 |
121.731 |
|
C4 |
C5 |
H8 |
135.374 |
|
C5 |
C4 |
H7 |
129.072 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.