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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
CCSD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.1015 |
0.3096 |
0.0000 |
|
-1.0427 |
0.4711 |
0.0000 |
| C2 |
0.0000 |
1.0914 |
0.0000 |
|
0.1635 |
1.0791 |
0.0000 |
| N3 |
1.1250 |
0.4653 |
0.0000 |
|
1.1820 |
0.2916 |
0.0000 |
| C4 |
0.7507 |
-0.8751 |
0.0000 |
|
0.6112 |
-0.9777 |
0.0000 |
| C5 |
-0.5953 |
-0.9593 |
0.0000 |
|
-0.7323 |
-0.8593 |
0.0000 |
| H6 |
-0.1659 |
2.1526 |
0.0000 |
|
0.1585 |
2.1532 |
0.0000 |
| H7 |
1.4768 |
-1.6664 |
0.0000 |
|
1.2105 |
-1.8689 |
0.0000 |
| H8 |
-1.3064 |
-1.7618 |
0.0000 |
|
-1.5556 |
-1.5462 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| O1 |
|
1.3508 |
2.2319 |
2.1987 |
1.3661 |
2.0669 |
3.2484 |
2.0815 |
| C2 |
1.3508 |
|
1.2875 |
2.1050 |
2.1354 |
1.0741 |
3.1284 |
3.1381 |
| N3 |
2.2319 |
1.2875 |
|
1.3918 |
2.2337 |
2.1244 |
2.1606 |
3.2973 |
| C4 |
2.1987 |
2.1050 |
1.3918 |
|
1.3487 |
3.1634 |
1.0739 |
2.2401 |
| C5 |
1.3661 |
2.1354 |
2.2337 |
1.3487 |
| 3.1414 |
2.1895 |
1.0722 |
| H6 |
2.0669 |
1.0741 |
2.1244 |
3.1634 |
3.1414 |
| 4.1573 |
4.0771 |
| H7 |
3.2484 |
3.1284 |
2.1606 |
1.0739 |
2.1895 |
4.1573 |
| 2.7849 |
| H8 |
2.0815 |
3.1381 |
3.2973 |
2.2401 |
1.0722 |
4.0771 |
2.7849 |
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Maximum atom distance is 4.1573Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
N3 |
115.537 |
|
O1 |
C5 |
C4 |
108.169 |
|
C2 |
O1 |
C5 |
103.620 |
|
C2 |
N3 |
C4 |
103.497 |
|
N3 |
C4 |
C5 |
109.178 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
116.482 |
|
O1 |
C5 |
H8 |
116.707 |
|
N3 |
C2 |
H6 |
127.981 |
|
N3 |
C4 |
H7 |
121.862 |
|
C4 |
C5 |
H8 |
135.124 |
|
C5 |
C4 |
H7 |
128.960 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.