|
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 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/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3543 |
2.1638 |
0.0000 |
|
2.0786 |
0.6978 |
0.0000 |
| C2 |
0.5343 |
-1.5500 |
0.0000 |
|
-1.6158 |
0.2780 |
0.0000 |
| C3 |
-1.0116 |
-1.3090 |
0.0000 |
|
-1.1292 |
-1.2090 |
0.0000 |
| N4 |
-1.1780 |
0.1806 |
0.0000 |
|
0.3678 |
-1.1336 |
0.0000 |
| O5 |
1.1044 |
-0.1718 |
0.0000 |
|
-0.3472 |
1.0624 |
0.0000 |
| C6 |
0.0000 |
0.7118 |
0.0000 |
|
0.7025 |
0.1145 |
0.0000 |
| H7 |
0.8996 |
-2.0591 |
0.8962 |
|
-2.1770 |
0.5566 |
0.8962 |
| H8 |
0.8996 |
-2.0591 |
-0.8962 |
|
-2.1770 |
0.5566 |
-0.8962 |
| H9 |
-1.5015 |
-1.7259 |
0.8866 |
|
-1.4618 |
-1.7596 |
0.8866 |
| H10 |
-1.5015 |
-1.7259 |
-0.8866 |
|
-1.4618 |
-1.7596 |
-0.8866 |
| H11 |
0.9550 |
2.4084 |
0.8841 |
|
2.2234 |
1.3301 |
0.8841 |
| H12 |
0.9550 |
2.4084 |
-0.8841 |
|
2.2234 |
1.3301 |
-0.8841 |
| H13 |
-0.5578 |
2.7638 |
0.0000 |
|
2.8176 |
-0.1059 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 3.7182 |
3.7317 |
2.5062 |
2.4530 |
1.4946 |
4.3513 |
4.3513 |
4.4000 |
4.4000 |
1.0965 |
1.0965 |
1.0918 |
| C2 |
3.7182 |
|
1.5645 |
2.4346 |
1.4915 |
2.3240 |
1.0936 |
1.0936 |
2.2275 |
2.2275 |
4.0778 |
4.0778 |
4.4499 |
| C3 |
3.7317 |
1.5645 |
|
1.4989 |
2.4022 |
2.2598 |
2.2402 |
2.2402 |
1.0954 |
1.0954 |
4.2975 |
4.2975 |
4.0980 |
| N4 |
2.5062 |
2.4346 |
1.4989 |
| 2.3095 |
1.2922 |
3.1837 |
3.1837 |
2.1273 |
2.1273 |
3.2086 |
3.2086 |
2.6566 |
| O5 |
2.4530 |
1.4915 |
2.4022 |
2.3095 |
|
1.4143 |
2.0994 |
2.0994 |
3.1611 |
3.1611 |
2.7315 |
2.7315 |
3.3735 |
| C6 |
1.4946 |
2.3240 |
2.2598 |
1.2922 |
1.4143 |
| 3.0480 |
3.0480 |
2.9971 |
2.9971 |
2.1383 |
2.1383 |
2.1265 |
| H7 |
4.3513 |
1.0936 |
2.2402 |
3.1837 |
2.0994 |
3.0480 |
| 1.7924 |
2.4242 |
3.0092 |
4.4679 |
4.8096 |
5.1174 |
| H8 |
4.3513 |
1.0936 |
2.2402 |
3.1837 |
2.0994 |
3.0480 |
1.7924 |
| 3.0092 |
2.4242 |
4.8096 |
4.4679 |
5.1174 |
| H9 |
4.4000 |
2.2275 |
1.0954 |
2.1273 |
3.1611 |
2.9971 |
2.4242 |
3.0092 |
| 1.7732 |
4.8091 |
5.1247 |
4.6727 |
| H10 |
4.4000 |
2.2275 |
1.0954 |
2.1273 |
3.1611 |
2.9971 |
3.0092 |
2.4242 |
1.7732 |
| 5.1247 |
4.8091 |
4.6727 |
| H11 |
1.0965 |
4.0778 |
4.2975 |
3.2086 |
2.7315 |
2.1383 |
4.4679 |
4.8096 |
4.8091 |
5.1247 |
| 1.7682 |
1.7879 |
| H12 |
1.0965 |
4.0778 |
4.2975 |
3.2086 |
2.7315 |
2.1383 |
4.8096 |
4.4679 |
5.1247 |
4.8091 |
1.7682 |
| 1.7879 |
| H13 |
1.0918 |
4.4499 |
4.0980 |
2.6566 |
3.3735 |
2.1265 |
5.1174 |
5.1174 |
4.6727 |
4.6727 |
1.7879 |
1.7879 |
|
Maximum atom distance is 5.1247Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
N4 |
127.984 |
|
C1 |
C6 |
O5 |
114.946 |
|
C2 |
C3 |
N4 |
105.238 |
|
C2 |
O5 |
C6 |
106.188 |
|
C3 |
C2 |
O5 |
103.610 |
|
C3 |
N4 |
C6 |
107.894 |
|
N4 |
C6 |
O5 |
117.070 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
112.541 |
|
C2 |
C3 |
H10 |
112.541 |
|
C3 |
C2 |
H7 |
113.691 |
|
C3 |
C2 |
H8 |
113.691 |
|
N4 |
C3 |
H9 |
109.180 |
|
N4 |
C3 |
H10 |
109.180 |
|
O5 |
C2 |
H7 |
107.609 |
|
O5 |
C2 |
H8 |
107.609 |
|
C6 |
C1 |
H11 |
110.282 |
|
C6 |
C1 |
H12 |
110.282 |
|
C6 |
C1 |
H13 |
109.624 |
|
H7 |
C2 |
H8 |
110.079 |
|
H9 |
C3 |
H10 |
108.069 |
|
H11 |
C1 |
H12 |
107.468 |
|
H11 |
C1 |
H13 |
109.576 |
|
H12 |
C1 |
H13 |
109.576 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.