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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
B3LYP/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3369 |
2.1358 |
0.0000 |
|
2.0561 |
0.6691 |
0.0000 |
| C2 |
0.5451 |
-1.5103 |
0.0000 |
|
-1.5773 |
0.3003 |
0.0000 |
| C3 |
-0.9913 |
-1.2924 |
0.0000 |
|
-1.1201 |
-1.1825 |
0.0000 |
| N4 |
-1.1669 |
0.1694 |
0.0000 |
|
0.3511 |
-1.1256 |
0.0000 |
| O5 |
1.0817 |
-0.1611 |
0.0000 |
|
-0.3295 |
1.0428 |
0.0000 |
| C6 |
0.0000 |
0.6830 |
0.0000 |
|
0.6744 |
0.1076 |
0.0000 |
| H7 |
0.9183 |
-2.0218 |
0.8915 |
|
-2.1412 |
0.5883 |
0.8915 |
| H8 |
0.9183 |
-2.0218 |
-0.8915 |
|
-2.1412 |
0.5883 |
-0.8915 |
| H9 |
-1.4768 |
-1.7224 |
0.8829 |
|
-1.4682 |
-1.7297 |
0.8829 |
| H10 |
-1.4768 |
-1.7224 |
-0.8829 |
|
-1.4682 |
-1.7297 |
-0.8829 |
| H11 |
0.9343 |
2.3857 |
0.8829 |
|
2.2087 |
1.2984 |
0.8829 |
| H12 |
0.9343 |
2.3857 |
-0.8829 |
|
2.2087 |
1.2984 |
-0.8829 |
| H13 |
-0.5809 |
2.7238 |
0.0000 |
|
2.7813 |
-0.1446 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 3.6521 |
3.6765 |
2.4755 |
2.4147 |
1.4914 |
4.2917 |
4.2917 |
4.3537 |
4.3537 |
1.0949 |
1.0949 |
1.0900 |
| C2 |
3.6521 |
|
1.5517 |
2.3984 |
1.4520 |
2.2600 |
1.0935 |
1.0935 |
2.2163 |
2.2163 |
4.0137 |
4.0137 |
4.3813 |
| C3 |
3.6765 |
1.5517 |
|
1.4724 |
2.3616 |
2.2102 |
2.2301 |
2.2301 |
1.0954 |
1.0954 |
4.2445 |
4.2445 |
4.0372 |
| N4 |
2.4755 |
2.3984 |
1.4724 |
| 2.2728 |
1.2749 |
3.1534 |
3.1534 |
2.1106 |
2.1106 |
3.1790 |
3.1790 |
2.6207 |
| O5 |
2.4147 |
1.4520 |
2.3616 |
2.2728 |
|
1.3721 |
2.0697 |
2.0697 |
3.1246 |
3.1246 |
2.6995 |
2.6995 |
3.3298 |
| C6 |
1.4914 |
2.2600 |
2.2102 |
1.2749 |
1.3721 |
| 2.9923 |
2.9923 |
2.9574 |
2.9574 |
2.1335 |
2.1335 |
2.1219 |
| H7 |
4.2917 |
1.0935 |
2.2301 |
3.1534 |
2.0697 |
2.9923 |
| 1.7831 |
2.4137 |
2.9957 |
4.4075 |
4.7513 |
5.0560 |
| H8 |
4.2917 |
1.0935 |
2.2301 |
3.1534 |
2.0697 |
2.9923 |
1.7831 |
| 2.9957 |
2.4137 |
4.7513 |
4.4075 |
5.0560 |
| H9 |
4.3537 |
2.2163 |
1.0954 |
2.1106 |
3.1246 |
2.9574 |
2.4137 |
2.9957 |
| 1.7658 |
4.7634 |
5.0801 |
4.6207 |
| H10 |
4.3537 |
2.2163 |
1.0954 |
2.1106 |
3.1246 |
2.9574 |
2.9957 |
2.4137 |
1.7658 |
| 5.0801 |
4.7634 |
4.6207 |
| H11 |
1.0949 |
4.0137 |
4.2445 |
3.1790 |
2.6995 |
2.1335 |
4.4075 |
4.7513 |
4.7634 |
5.0801 |
| 1.7658 |
1.7860 |
| H12 |
1.0949 |
4.0137 |
4.2445 |
3.1790 |
2.6995 |
2.1335 |
4.7513 |
4.4075 |
5.0801 |
4.7634 |
1.7658 |
| 1.7860 |
| H13 |
1.0900 |
4.3813 |
4.0372 |
2.6207 |
3.3298 |
2.1219 |
5.0560 |
5.0560 |
4.6207 |
4.6207 |
1.7860 |
1.7860 |
|
Maximum atom distance is 5.0801Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
N4 |
126.809 |
|
C1 |
C6 |
O5 |
114.910 |
|
C2 |
C3 |
N4 |
104.920 |
|
C2 |
O5 |
C6 |
106.275 |
|
C3 |
C2 |
O5 |
103.619 |
|
C3 |
N4 |
C6 |
106.907 |
|
N4 |
C6 |
O5 |
118.280 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
112.560 |
|
C2 |
C3 |
H10 |
112.560 |
|
C3 |
C2 |
H7 |
113.804 |
|
C3 |
C2 |
H8 |
113.804 |
|
N4 |
C3 |
H9 |
109.685 |
|
N4 |
C3 |
H10 |
109.685 |
|
O5 |
C2 |
H7 |
107.967 |
|
O5 |
C2 |
H8 |
107.967 |
|
C6 |
C1 |
H11 |
110.218 |
|
C6 |
C1 |
H12 |
110.218 |
|
C6 |
C1 |
H13 |
109.591 |
|
H7 |
C2 |
H8 |
109.237 |
|
H9 |
C3 |
H10 |
107.406 |
|
H11 |
C1 |
H12 |
107.483 |
|
H11 |
C1 |
H13 |
109.651 |
|
H12 |
C1 |
H13 |
109.651 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.