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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
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3424 |
2.1478 |
0.0000 |
|
2.0604 |
0.6965 |
0.0000 |
| C2 |
0.5458 |
-1.5236 |
0.0000 |
|
-1.5934 |
0.2835 |
0.0000 |
| C3 |
-1.0018 |
-1.2979 |
0.0000 |
|
-1.1122 |
-1.2046 |
0.0000 |
| N4 |
-1.1823 |
0.1774 |
0.0000 |
|
0.3724 |
-1.1360 |
0.0000 |
| O5 |
1.0989 |
-0.1630 |
0.0000 |
|
-0.3444 |
1.0562 |
0.0000 |
| C6 |
0.0000 |
0.6855 |
0.0000 |
|
0.6759 |
0.1146 |
0.0000 |
| H7 |
0.9192 |
-2.0432 |
0.8965 |
|
-2.1681 |
0.5649 |
0.8965 |
| H8 |
0.9192 |
-2.0432 |
-0.8965 |
|
-2.1681 |
0.5649 |
-0.8965 |
| H9 |
-1.4908 |
-1.7331 |
0.8880 |
|
-1.4596 |
-1.7595 |
0.8880 |
| H10 |
-1.4908 |
-1.7331 |
-0.8880 |
|
-1.4596 |
-1.7595 |
-0.8880 |
| H11 |
0.9446 |
2.4014 |
0.8872 |
|
2.2097 |
1.3326 |
0.8872 |
| H12 |
0.9446 |
2.4014 |
-0.8872 |
|
2.2097 |
1.3326 |
-0.8872 |
| H13 |
-0.5796 |
2.7412 |
0.0000 |
|
2.7995 |
-0.1134 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 3.6770 |
3.6986 |
2.4915 |
2.4315 |
1.5019 |
4.3245 |
4.3245 |
4.3830 |
4.3830 |
1.1018 |
1.1018 |
1.0964 |
| C2 |
3.6770 |
|
1.5640 |
2.4248 |
1.4686 |
2.2755 |
1.1014 |
1.1014 |
2.2316 |
2.2316 |
4.0436 |
4.0436 |
4.4107 |
| C3 |
3.6986 |
1.5640 |
|
1.4862 |
2.3876 |
2.2220 |
2.2471 |
2.2471 |
1.1032 |
1.1032 |
4.2731 |
4.2731 |
4.0610 |
| N4 |
2.4915 |
2.4248 |
1.4862 |
| 2.3064 |
1.2869 |
3.1860 |
3.1860 |
2.1292 |
2.1292 |
3.2026 |
3.2026 |
2.6337 |
| O5 |
2.4315 |
1.4686 |
2.3876 |
2.3064 |
|
1.3884 |
2.0907 |
2.0907 |
3.1559 |
3.1559 |
2.7179 |
2.7179 |
3.3544 |
| C6 |
1.5019 |
2.2755 |
2.2220 |
1.2869 |
1.3884 |
| 3.0157 |
3.0157 |
2.9767 |
2.9767 |
2.1502 |
2.1502 |
2.1358 |
| H7 |
4.3245 |
1.1014 |
2.2471 |
3.1860 |
2.0907 |
3.0157 |
| 1.7929 |
2.4299 |
3.0147 |
4.4446 |
4.7891 |
5.0931 |
| H8 |
4.3245 |
1.1014 |
2.2471 |
3.1860 |
2.0907 |
3.0157 |
1.7929 |
| 3.0147 |
2.4299 |
4.7891 |
4.4446 |
5.0931 |
| H9 |
4.3830 |
2.2316 |
1.1032 |
2.1292 |
3.1559 |
2.9767 |
2.4299 |
3.0147 |
| 1.7759 |
4.7984 |
5.1162 |
4.6516 |
| H10 |
4.3830 |
2.2316 |
1.1032 |
2.1292 |
3.1559 |
2.9767 |
3.0147 |
2.4299 |
1.7759 |
| 5.1162 |
4.7984 |
4.6516 |
| H11 |
1.1018 |
4.0436 |
4.2731 |
3.2026 |
2.7179 |
2.1502 |
4.4446 |
4.7891 |
4.7984 |
5.1162 |
| 1.7744 |
1.7960 |
| H12 |
1.1018 |
4.0436 |
4.2731 |
3.2026 |
2.7179 |
2.1502 |
4.7891 |
4.4446 |
5.1162 |
4.7984 |
1.7744 |
| 1.7960 |
| H13 |
1.0964 |
4.4107 |
4.0610 |
2.6337 |
3.3544 |
2.1358 |
5.0931 |
5.0931 |
4.6516 |
4.6516 |
1.7960 |
1.7960 |
|
Maximum atom distance is 5.1162Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
N4 |
126.437 |
|
C1 |
C6 |
O5 |
114.496 |
|
C2 |
C3 |
N4 |
105.272 |
|
C2 |
O5 |
C6 |
105.553 |
|
C3 |
C2 |
O5 |
103.825 |
|
C3 |
N4 |
C6 |
106.283 |
|
N4 |
C6 |
O5 |
119.067 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
112.440 |
|
C2 |
C3 |
H10 |
112.440 |
|
C3 |
C2 |
H7 |
113.801 |
|
C3 |
C2 |
H8 |
113.801 |
|
N4 |
C3 |
H9 |
109.740 |
|
N4 |
C3 |
H10 |
109.740 |
|
O5 |
C2 |
H7 |
108.022 |
|
O5 |
C2 |
H8 |
108.022 |
|
C6 |
C1 |
H11 |
110.404 |
|
C6 |
C1 |
H12 |
110.404 |
|
C6 |
C1 |
H13 |
109.582 |
|
H7 |
C2 |
H8 |
108.963 |
|
H9 |
C3 |
H10 |
107.203 |
|
H11 |
C1 |
H12 |
107.264 |
|
H11 |
C1 |
H13 |
109.577 |
|
H12 |
C1 |
H13 |
109.577 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.