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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 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
MP2/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3849 |
2.1892 |
0.0000 |
|
0.3825 |
-2.1895 |
0.0175 |
| C2 |
0.5007 |
-1.5839 |
0.0000 |
|
0.5024 |
1.5832 |
-0.0125 |
| C3 |
-1.0575 |
-1.3133 |
0.0000 |
|
-1.0560 |
1.3144 |
-0.0106 |
| N4 |
-1.2137 |
0.2127 |
0.0000 |
|
-1.2139 |
-0.2114 |
0.0016 |
| O5 |
1.1161 |
-0.1933 |
0.0000 |
|
1.1163 |
0.1920 |
-0.0014 |
| C6 |
0.0000 |
0.7245 |
0.0000 |
|
-0.0008 |
-0.7244 |
0.0058 |
| H7 |
0.8591 |
-2.0922 |
0.9053 |
|
0.8613 |
2.0984 |
0.8888 |
| H8 |
0.8591 |
-2.0922 |
-0.9053 |
|
0.8615 |
2.0840 |
-0.9219 |
| H9 |
-1.5527 |
-1.7122 |
0.8976 |
|
-1.5509 |
1.7210 |
0.8837 |
| H10 |
-1.5527 |
-1.7122 |
-0.8976 |
|
-1.5507 |
1.7067 |
-0.9113 |
| H11 |
0.9880 |
2.4212 |
0.8915 |
|
0.9852 |
-2.4151 |
0.9108 |
| H12 |
0.9880 |
2.4212 |
-0.8915 |
|
0.9854 |
-2.4293 |
-0.8721 |
| H13 |
-0.5292 |
2.7969 |
0.0000 |
|
-0.5323 |
-2.7962 |
0.0222 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 3.7748 |
3.7878 |
2.5420 |
2.4921 |
1.5144 |
4.4017 |
4.4017 |
4.4475 |
4.4475 |
1.1010 |
1.1010 |
1.0976 |
| C2 |
3.7748 |
|
1.5815 |
2.4832 |
1.5207 |
2.3620 |
1.0984 |
1.0984 |
2.2446 |
2.2446 |
4.1319 |
4.1319 |
4.5001 |
| C3 |
3.7878 |
1.5815 |
|
1.5340 |
2.4452 |
2.2958 |
2.2582 |
2.2582 |
1.1000 |
1.1000 |
4.3503 |
4.3503 |
4.1440 |
| N4 |
2.5420 |
2.4832 |
1.5340 |
| 2.3649 |
1.3172 |
3.2293 |
3.2293 |
2.1508 |
2.1508 |
3.2433 |
3.2433 |
2.6733 |
| O5 |
2.4921 |
1.5207 |
2.4452 |
2.3649 |
|
1.4450 |
2.1194 |
2.1194 |
3.1993 |
3.1993 |
2.7652 |
2.7652 |
3.4129 |
| C6 |
1.5144 |
2.3620 |
2.2958 |
1.3172 |
1.4450 |
| 3.0808 |
3.0808 |
3.0255 |
3.0255 |
2.1563 |
2.1563 |
2.1389 |
| H7 |
4.4017 |
1.0984 |
2.2582 |
3.2293 |
2.1194 |
3.0808 |
| 1.8107 |
2.4416 |
3.0351 |
4.5152 |
4.8596 |
5.1624 |
| H8 |
4.4017 |
1.0984 |
2.2582 |
3.2293 |
2.1194 |
3.0808 |
1.8107 |
| 3.0351 |
2.4416 |
4.8596 |
4.5152 |
5.1624 |
| H9 |
4.4475 |
2.2446 |
1.1000 |
2.1508 |
3.1993 |
3.0255 |
2.4416 |
3.0351 |
| 1.7951 |
4.8518 |
5.1711 |
4.7101 |
| H10 |
4.4475 |
2.2446 |
1.1000 |
2.1508 |
3.1993 |
3.0255 |
3.0351 |
2.4416 |
1.7951 |
| 5.1711 |
4.8518 |
4.7101 |
| H11 |
1.1010 |
4.1319 |
4.3503 |
3.2433 |
2.7652 |
2.1563 |
4.5152 |
4.8596 |
4.8518 |
5.1711 |
| 1.7829 |
1.7993 |
| H12 |
1.1010 |
4.1319 |
4.3503 |
3.2433 |
2.7652 |
2.1563 |
4.8596 |
4.5152 |
5.1711 |
4.8518 |
1.7829 |
| 1.7993 |
| H13 |
1.0976 |
4.5001 |
4.1440 |
2.6733 |
3.4129 |
2.1389 |
5.1624 |
5.1624 |
4.7101 |
4.7101 |
1.7993 |
1.7993 |
|
Maximum atom distance is 5.1711Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
N4 |
127.586 |
|
C1 |
C6 |
O5 |
114.706 |
|
C2 |
C3 |
N4 |
105.693 |
|
C2 |
O5 |
C6 |
105.556 |
|
C3 |
C2 |
O5 |
104.024 |
|
C3 |
N4 |
C6 |
107.020 |
|
N4 |
C6 |
O5 |
117.708 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
112.429 |
|
C2 |
C3 |
H10 |
112.429 |
|
C3 |
C2 |
H7 |
113.620 |
|
C3 |
C2 |
H8 |
113.620 |
|
N4 |
C3 |
H9 |
108.354 |
|
N4 |
C3 |
H10 |
108.354 |
|
O5 |
C2 |
H7 |
106.927 |
|
O5 |
C2 |
H8 |
106.927 |
|
C6 |
C1 |
H11 |
110.060 |
|
C6 |
C1 |
H12 |
110.060 |
|
C6 |
C1 |
H13 |
108.896 |
|
H7 |
C2 |
H8 |
111.017 |
|
H9 |
C3 |
H10 |
109.370 |
|
H11 |
C1 |
H12 |
108.127 |
|
H11 |
C1 |
H13 |
109.845 |
|
H12 |
C1 |
H13 |
109.845 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.