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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H7NO (Oxazole, 4,5-dihydro-2-methyl-)
1A' C1
1910171554
InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3 INChIKey=GUXJXWKCUUWCLX-UHFFFAOYSA-N
B1B95/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3372 |
2.1190 |
0.0000 |
|
2.0338 |
0.6839 |
0.0000 |
| C2 |
0.5432 |
-1.4934 |
0.0000 |
|
-1.5628 |
0.2880 |
0.0000 |
| C3 |
-0.9845 |
-1.2799 |
0.0000 |
|
-1.0990 |
-1.1831 |
0.0000 |
| N4 |
-1.1655 |
0.1695 |
0.0000 |
|
0.3604 |
-1.1213 |
0.0000 |
| O5 |
1.0753 |
-0.1607 |
0.0000 |
|
-0.3368 |
1.0338 |
0.0000 |
| C6 |
0.0000 |
0.6733 |
0.0000 |
|
0.6640 |
0.1117 |
0.0000 |
| H7 |
0.9125 |
-2.0115 |
0.8881 |
|
-2.1350 |
0.5663 |
0.8881 |
| H8 |
0.9125 |
-2.0115 |
-0.8881 |
|
-2.1350 |
0.5663 |
-0.8881 |
| H9 |
-1.4677 |
-1.7150 |
0.8799 |
|
-1.4478 |
-1.7318 |
0.8799 |
| H10 |
-1.4677 |
-1.7150 |
-0.8799 |
|
-1.4478 |
-1.7318 |
-0.8799 |
| H11 |
0.9347 |
2.3659 |
0.8804 |
|
2.1781 |
1.3141 |
0.8804 |
| H12 |
0.9347 |
2.3659 |
-0.8804 |
|
2.1781 |
1.3141 |
-0.8804 |
| H13 |
-0.5778 |
2.7066 |
0.0000 |
|
2.7650 |
-0.1210 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 3.6183 |
3.6469 |
2.4614 |
2.3963 |
1.4845 |
4.2640 |
4.2640 |
4.3279 |
4.3279 |
1.0923 |
1.0923 |
1.0874 |
| C2 |
3.6183 |
|
1.5425 |
2.3843 |
1.4350 |
2.2338 |
1.0925 |
1.0925 |
2.2061 |
2.2061 |
3.9778 |
3.9778 |
4.3471 |
| C3 |
3.6469 |
1.5425 |
|
1.4607 |
2.3442 |
2.1873 |
2.2187 |
2.2187 |
1.0940 |
1.0940 |
4.2131 |
4.2131 |
4.0072 |
| N4 |
2.4614 |
2.3843 |
1.4607 |
| 2.2651 |
1.2698 |
3.1407 |
3.1407 |
2.1016 |
2.1016 |
3.1639 |
3.1639 |
2.6043 |
| O5 |
2.3963 |
1.4350 |
2.3442 |
2.2651 |
|
1.3609 |
2.0593 |
2.0593 |
3.1075 |
3.1075 |
2.6793 |
2.6793 |
3.3098 |
| C6 |
1.4845 |
2.2338 |
2.1873 |
1.2698 |
1.3609 |
| 2.9715 |
2.9715 |
2.9381 |
2.9381 |
2.1245 |
2.1245 |
2.1138 |
| H7 |
4.2640 |
1.0925 |
2.2187 |
3.1407 |
2.0593 |
2.9715 |
| 1.7762 |
2.3986 |
2.9798 |
4.3775 |
4.7212 |
5.0270 |
| H8 |
4.2640 |
1.0925 |
2.2187 |
3.1407 |
2.0593 |
2.9715 |
1.7762 |
| 2.9798 |
2.3986 |
4.7212 |
4.3775 |
5.0270 |
| H9 |
4.3279 |
2.2061 |
1.0940 |
2.1016 |
3.1075 |
2.9381 |
2.3986 |
2.9798 |
| 1.7598 |
4.7355 |
5.0521 |
4.5953 |
| H10 |
4.3279 |
2.2061 |
1.0940 |
2.1016 |
3.1075 |
2.9381 |
2.9798 |
2.3986 |
1.7598 |
| 5.0521 |
4.7355 |
4.5953 |
| H11 |
1.0923 |
3.9778 |
4.2131 |
3.1639 |
2.6793 |
2.1245 |
4.3775 |
4.7212 |
4.7355 |
5.0521 |
| 1.7609 |
1.7829 |
| H12 |
1.0923 |
3.9778 |
4.2131 |
3.1639 |
2.6793 |
2.1245 |
4.7212 |
4.3775 |
5.0521 |
4.7355 |
1.7609 |
| 1.7829 |
| H13 |
1.0874 |
4.3471 |
4.0072 |
2.6043 |
3.3098 |
2.1138 |
5.0270 |
5.0270 |
4.5953 |
4.5953 |
1.7829 |
1.7829 |
|
Maximum atom distance is 5.0521Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
N4 |
126.504 |
|
C1 |
C6 |
O5 |
114.671 |
|
C2 |
C3 |
N4 |
105.076 |
|
C2 |
O5 |
C6 |
106.032 |
|
C3 |
C2 |
O5 |
103.811 |
|
C3 |
N4 |
C6 |
106.257 |
|
N4 |
C6 |
O5 |
118.825 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
112.482 |
|
C2 |
C3 |
H10 |
112.482 |
|
C3 |
C2 |
H7 |
113.606 |
|
C3 |
C2 |
H8 |
113.606 |
|
N4 |
C3 |
H9 |
109.866 |
|
N4 |
C3 |
H10 |
109.866 |
|
O5 |
C2 |
H7 |
108.365 |
|
O5 |
C2 |
H8 |
108.365 |
|
C6 |
C1 |
H11 |
110.140 |
|
C6 |
C1 |
H12 |
110.140 |
|
C6 |
C1 |
H13 |
109.582 |
|
H7 |
C2 |
H8 |
108.762 |
|
H9 |
C3 |
H10 |
107.074 |
|
H11 |
C1 |
H12 |
107.421 |
|
H11 |
C1 |
H13 |
109.765 |
|
H12 |
C1 |
H13 |
109.765 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.