|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H3NO (Oxazole)
1A' CS
1910171554
InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H INChIKey=ZCQWOFVYLHDMMC-UHFFFAOYSA-N
HF/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.0854 |
0.3078 |
0.0000 |
|
-0.9548 |
0.6010 |
0.0000 |
| C2 |
0.0000 |
1.0907 |
0.0000 |
|
0.3071 |
1.0466 |
0.0000 |
| N3 |
1.1101 |
0.4684 |
0.0000 |
|
1.1971 |
0.1369 |
0.0000 |
| C4 |
0.7434 |
-0.8743 |
0.0000 |
|
0.4672 |
-1.0482 |
0.0000 |
| C5 |
-0.5920 |
-0.9614 |
0.0000 |
|
-0.8388 |
-0.7558 |
0.0000 |
| H6 |
-0.1650 |
2.1481 |
0.0000 |
|
0.4465 |
2.1076 |
0.0000 |
| H7 |
1.4702 |
-1.6597 |
0.0000 |
|
0.9434 |
-2.0065 |
0.0000 |
| H8 |
-1.3012 |
-1.7601 |
0.0000 |
|
-1.7441 |
-1.3225 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
| O1 |
|
1.3383 |
2.2014 |
2.1776 |
1.3617 |
2.0576 |
3.2253 |
2.0791 |
| C2 |
1.3383 |
|
1.2727 |
2.1009 |
2.1358 |
1.0701 |
3.1187 |
3.1338 |
| N3 |
2.2014 |
1.2727 |
|
1.3918 |
2.2230 |
2.1089 |
2.1583 |
3.2834 |
| C4 |
2.1776 |
2.1009 |
1.3918 |
|
1.3383 |
3.1559 |
1.0701 |
2.2283 |
| C5 |
1.3617 |
2.1358 |
2.2230 |
1.3383 |
| 3.1386 |
2.1772 |
1.0682 |
| H6 |
2.0576 |
1.0701 |
2.1089 |
3.1559 |
3.1386 |
| 4.1440 |
4.0700 |
| H7 |
3.2253 |
3.1187 |
2.1583 |
1.0701 |
2.1772 |
4.1440 |
| 2.7732 |
| H8 |
2.0791 |
3.1338 |
3.2834 |
2.2283 |
1.0682 |
4.0700 |
2.7732 |
|
Maximum atom distance is 4.1440Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
N3 |
114.922 |
|
O1 |
C5 |
C4 |
107.511 |
|
C2 |
O1 |
C5 |
104.559 |
|
C2 |
N3 |
C4 |
103.999 |
|
N3 |
C4 |
C5 |
109.008 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
116.933 |
|
O1 |
C5 |
H8 |
117.155 |
|
N3 |
C2 |
H6 |
128.145 |
|
N3 |
C4 |
H7 |
121.947 |
|
C4 |
C5 |
H8 |
135.334 |
|
C5 |
C4 |
H7 |
129.044 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.