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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
PBEPBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3346 |
2.1354 |
0.0000 |
|
2.0508 |
0.6828 |
0.0000 |
| C2 |
0.5481 |
-1.5085 |
0.0000 |
|
-1.5784 |
0.2913 |
0.0000 |
| C3 |
-0.9917 |
-1.2909 |
0.0000 |
|
-1.1093 |
-1.1914 |
0.0000 |
| N4 |
-1.1796 |
0.1704 |
0.0000 |
|
0.3630 |
-1.1352 |
0.0000 |
| O5 |
1.0930 |
-0.1591 |
0.0000 |
|
-0.3375 |
1.0517 |
0.0000 |
| C6 |
0.0000 |
0.6799 |
0.0000 |
|
0.6706 |
0.1124 |
0.0000 |
| H7 |
0.9229 |
-2.0299 |
0.8965 |
|
-2.1545 |
0.5748 |
0.8965 |
| H8 |
0.9229 |
-2.0299 |
-0.8965 |
|
-2.1545 |
0.5748 |
-0.8965 |
| H9 |
-1.4798 |
-1.7308 |
0.8876 |
|
-1.4625 |
-1.7455 |
0.8876 |
| H10 |
-1.4798 |
-1.7308 |
-0.8876 |
|
-1.4625 |
-1.7455 |
-0.8876 |
| H11 |
0.9361 |
2.3912 |
0.8873 |
|
2.2036 |
1.3183 |
0.8873 |
| H12 |
0.9361 |
2.3912 |
-0.8873 |
|
2.2036 |
1.3183 |
-0.8873 |
| H13 |
-0.5911 |
2.7239 |
0.0000 |
|
2.7841 |
-0.1329 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 3.6502 |
3.6741 |
2.4807 |
2.4166 |
1.4935 |
4.3011 |
4.3011 |
4.3621 |
4.3621 |
1.1021 |
1.1021 |
1.0969 |
| C2 |
3.6502 |
|
1.5551 |
2.4091 |
1.4553 |
2.2560 |
1.1027 |
1.1027 |
2.2248 |
2.2248 |
4.0182 |
4.0182 |
4.3831 |
| C3 |
3.6741 |
1.5551 |
|
1.4733 |
2.3722 |
2.2063 |
2.2396 |
2.2396 |
1.1044 |
1.1044 |
4.2499 |
4.2499 |
4.0347 |
| N4 |
2.4807 |
2.4091 |
1.4733 |
| 2.2964 |
1.2849 |
3.1726 |
3.1726 |
2.1196 |
2.1196 |
3.1930 |
3.1930 |
2.6205 |
| O5 |
2.4166 |
1.4553 |
2.3722 |
2.2964 |
|
1.3779 |
2.0815 |
2.0815 |
3.1429 |
3.1429 |
2.7048 |
2.7048 |
3.3388 |
| C6 |
1.4935 |
2.2560 |
2.2063 |
1.2849 |
1.3779 |
| 2.9998 |
2.9998 |
2.9647 |
2.9647 |
2.1429 |
2.1429 |
2.1277 |
| H7 |
4.3011 |
1.1027 |
2.2396 |
3.1726 |
2.0815 |
2.9998 |
| 1.7929 |
2.4213 |
3.0076 |
4.4211 |
4.7674 |
5.0690 |
| H8 |
4.3011 |
1.1027 |
2.2396 |
3.1726 |
2.0815 |
2.9998 |
1.7929 |
| 3.0076 |
2.4213 |
4.7674 |
4.4211 |
5.0690 |
| H9 |
4.3621 |
2.2248 |
1.1044 |
2.1196 |
3.1429 |
2.9647 |
2.4213 |
3.0076 |
| 1.7752 |
4.7778 |
5.0969 |
4.6284 |
| H10 |
4.3621 |
2.2248 |
1.1044 |
2.1196 |
3.1429 |
2.9647 |
3.0076 |
2.4213 |
1.7752 |
| 5.0969 |
4.7778 |
4.6284 |
| H11 |
1.1021 |
4.0182 |
4.2499 |
3.1930 |
2.7048 |
2.1429 |
4.4211 |
4.7674 |
4.7778 |
5.0969 |
| 1.7746 |
1.7973 |
| H12 |
1.1021 |
4.0182 |
4.2499 |
3.1930 |
2.7048 |
2.1429 |
4.7674 |
4.4211 |
5.0969 |
4.7778 |
1.7746 |
| 1.7973 |
| H13 |
1.0969 |
4.3831 |
4.0347 |
2.6205 |
3.3388 |
2.1277 |
5.0690 |
5.0690 |
4.6284 |
4.6284 |
1.7973 |
1.7973 |
|
Maximum atom distance is 5.0969Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
N4 |
126.308 |
|
C1 |
C6 |
O5 |
114.564 |
|
C2 |
C3 |
N4 |
105.371 |
|
C2 |
O5 |
C6 |
105.520 |
|
C3 |
C2 |
O5 |
103.945 |
|
C3 |
N4 |
C6 |
106.037 |
|
N4 |
C6 |
O5 |
119.128 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
112.451 |
|
C2 |
C3 |
H10 |
112.451 |
|
C3 |
C2 |
H7 |
113.749 |
|
C3 |
C2 |
H8 |
113.749 |
|
N4 |
C3 |
H9 |
109.800 |
|
N4 |
C3 |
H10 |
109.800 |
|
O5 |
C2 |
H7 |
108.128 |
|
O5 |
C2 |
H8 |
108.128 |
|
C6 |
C1 |
H11 |
110.393 |
|
C6 |
C1 |
H12 |
110.393 |
|
C6 |
C1 |
H13 |
109.501 |
|
H7 |
C2 |
H8 |
108.772 |
|
H9 |
C3 |
H10 |
106.973 |
|
H11 |
C1 |
H12 |
107.247 |
|
H11 |
C1 |
H13 |
109.638 |
|
H12 |
C1 |
H13 |
109.638 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.