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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/CEP-121G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
-1.1270 |
0.3171 |
0.0000 |
|
1.1067 |
-0.3821 |
0.0000 |
C2 |
0.0000 |
1.1603 |
0.0000 |
|
-0.0674 |
-1.1583 |
0.0000 |
N3 |
1.1474 |
0.4757 |
0.0000 |
|
-1.1731 |
-0.4083 |
0.0000 |
C4 |
0.7768 |
-0.9145 |
0.0000 |
|
-0.7223 |
0.9581 |
0.0000 |
C5 |
-0.6159 |
-1.0086 |
0.0000 |
|
0.6735 |
0.9711 |
0.0000 |
H6 |
-0.1640 |
2.2295 |
0.0000 |
|
0.0342 |
-2.2352 |
0.0000 |
H7 |
1.5173 |
-1.7039 |
0.0000 |
|
-1.4158 |
1.7891 |
0.0000 |
H8 |
-1.3343 |
-1.8160 |
0.0000 |
|
1.4375 |
1.7354 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
O1 |
|
1.4075 |
2.2799 |
2.2675 |
1.4208 |
2.1411 |
3.3282 |
2.1432 |
C2 |
1.4075 |
|
1.3361 |
2.2155 |
2.2546 |
1.0817 |
3.2413 |
3.2617 |
N3 |
2.2799 |
1.3361 |
|
1.4388 |
2.3049 |
2.1898 |
2.2108 |
3.3780 |
C4 |
2.2675 |
2.2155 |
1.4388 |
|
1.3959 |
3.2817 |
1.0824 |
2.2955 |
C5 |
1.4208 |
2.2546 |
2.3049 |
1.3959 |
| 3.2694 |
2.2437 |
1.0807 |
H6 |
2.1411 |
1.0817 |
2.1898 |
3.2817 |
3.2694 |
| 4.2776 |
4.2114 |
H7 |
3.3282 |
3.2413 |
2.2108 |
1.0824 |
2.2437 |
4.2776 |
| 2.8538 |
H8 |
2.1432 |
3.2617 |
3.3780 |
2.2955 |
1.0807 |
4.2114 |
2.8538 |
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Maximum atom distance is 4.2776Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
N3 |
112.378 |
|
O1 |
C5 |
C4 |
107.219 |
C2 |
O1 |
C5 |
105.719 |
|
C2 |
N3 |
C4 |
105.892 |
N3 |
C4 |
C5 |
108.791 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H6 |
118.083 |
|
O1 |
C5 |
H8 |
117.260 |
N3 |
C2 |
H6 |
129.539 |
|
N3 |
C4 |
H7 |
121.898 |
C4 |
C5 |
H8 |
135.521 |
|
C5 |
C4 |
H7 |
129.311 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.