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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-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.1106 |
0.3127 |
0.0000 |
|
-1.0588 |
0.4585 |
0.0000 |
| C2 |
0.0000 |
1.0957 |
0.0000 |
|
0.1466 |
1.0858 |
0.0000 |
| N3 |
1.1375 |
0.4673 |
0.0000 |
|
1.1898 |
0.3109 |
0.0000 |
| C4 |
0.7589 |
-0.8805 |
0.0000 |
|
0.6343 |
-0.9742 |
0.0000 |
| C5 |
-0.6048 |
-0.9626 |
0.0000 |
|
-0.7281 |
-0.8730 |
0.0000 |
| H6 |
-0.1687 |
2.1722 |
0.0000 |
|
0.1234 |
2.1753 |
0.0000 |
| H7 |
1.4946 |
-1.6851 |
0.0000 |
|
1.2556 |
-1.8700 |
0.0000 |
| H8 |
-1.3288 |
-1.7749 |
0.0000 |
|
-1.5543 |
-1.5812 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| O1 |
|
1.3588 |
2.2534 |
2.2178 |
1.3719 |
2.0845 |
3.2830 |
2.0990 |
| C2 |
1.3588 |
|
1.2996 |
2.1169 |
2.1453 |
1.0897 |
3.1570 |
3.1632 |
| N3 |
2.2534 |
1.2996 |
|
1.4000 |
2.2539 |
2.1479 |
2.1818 |
3.3332 |
| C4 |
2.2178 |
2.1169 |
1.4000 |
|
1.3661 |
3.1906 |
1.0902 |
2.2712 |
| C5 |
1.3719 |
2.1453 |
2.2539 |
1.3661 |
| 3.1650 |
2.2202 |
1.0882 |
| H6 |
2.0845 |
1.0897 |
2.1479 |
3.1906 |
3.1650 |
| 4.2007 |
4.1141 |
| H7 |
3.2830 |
3.1570 |
2.1818 |
1.0902 |
2.2202 |
4.2007 |
| 2.8248 |
| H8 |
2.0990 |
3.1632 |
3.3332 |
2.2712 |
1.0882 |
4.1141 |
2.8248 |
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Maximum atom distance is 4.2007Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
N3 |
115.900 |
|
O1 |
C5 |
C4 |
108.191 |
|
C2 |
O1 |
C5 |
103.550 |
|
C2 |
N3 |
C4 |
103.224 |
|
N3 |
C4 |
C5 |
109.135 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
116.276 |
|
O1 |
C5 |
H8 |
116.658 |
|
N3 |
C2 |
H6 |
127.824 |
|
N3 |
C4 |
H7 |
121.871 |
|
C4 |
C5 |
H8 |
135.151 |
|
C5 |
C4 |
H7 |
128.994 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.