|
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/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3550 |
2.1635 |
0.0000 |
|
2.0673 |
0.7300 |
0.0000 |
| C2 |
0.5337 |
-1.5501 |
0.0000 |
|
-1.6198 |
0.2527 |
0.0000 |
| C3 |
-1.0118 |
-1.3085 |
0.0000 |
|
-1.1101 |
-1.2262 |
0.0000 |
| N4 |
-1.1779 |
0.1810 |
0.0000 |
|
0.3853 |
-1.1277 |
0.0000 |
| O5 |
1.1044 |
-0.1721 |
0.0000 |
|
-0.3637 |
1.0569 |
0.0000 |
| C6 |
0.0000 |
0.7117 |
0.0000 |
|
0.7006 |
0.1252 |
0.0000 |
| H7 |
0.8988 |
-2.0593 |
0.8962 |
|
-2.1853 |
0.5225 |
0.8962 |
| H8 |
0.8988 |
-2.0593 |
-0.8962 |
|
-2.1853 |
0.5225 |
-0.8962 |
| H9 |
-1.5020 |
-1.7252 |
0.8866 |
|
-1.4341 |
-1.7820 |
0.8866 |
| H10 |
-1.5020 |
-1.7252 |
-0.8866 |
|
-1.4341 |
-1.7820 |
-0.8866 |
| H11 |
0.9559 |
2.4076 |
0.8841 |
|
2.2019 |
1.3645 |
0.8841 |
| H12 |
0.9559 |
2.4076 |
-0.8841 |
|
2.2019 |
1.3645 |
-0.8841 |
| H13 |
-0.5568 |
2.7640 |
0.0000 |
|
2.8189 |
-0.0619 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 3.7178 |
3.7313 |
2.5060 |
2.4528 |
1.4945 |
4.3510 |
4.3510 |
4.3995 |
4.3995 |
1.0965 |
1.0965 |
1.0918 |
| C2 |
3.7178 |
|
1.5643 |
2.4343 |
1.4915 |
2.3239 |
1.0935 |
1.0935 |
2.2273 |
2.2273 |
4.0772 |
4.0772 |
4.4498 |
| C3 |
3.7313 |
1.5643 |
|
1.4987 |
2.4021 |
2.2594 |
2.2400 |
2.2400 |
1.0954 |
1.0954 |
4.2969 |
4.2969 |
4.0979 |
| N4 |
2.5060 |
2.4343 |
1.4987 |
| 2.3094 |
1.2919 |
3.1835 |
3.1835 |
2.1271 |
2.1271 |
3.2082 |
3.2082 |
2.6567 |
| O5 |
2.4528 |
1.4915 |
2.4021 |
2.3094 |
|
1.4145 |
2.0993 |
2.0993 |
3.1609 |
3.1609 |
2.7311 |
2.7311 |
3.3735 |
| C6 |
1.4945 |
2.3239 |
2.2594 |
1.2919 |
1.4145 |
| 3.0479 |
3.0479 |
2.9967 |
2.9967 |
2.1381 |
2.1381 |
2.1265 |
| H7 |
4.3510 |
1.0935 |
2.2400 |
3.1835 |
2.0993 |
3.0479 |
| 1.7925 |
2.4239 |
3.0090 |
4.4673 |
4.8090 |
5.1173 |
| H8 |
4.3510 |
1.0935 |
2.2400 |
3.1835 |
2.0993 |
3.0479 |
1.7925 |
| 3.0090 |
2.4239 |
4.8090 |
4.4673 |
5.1173 |
| H9 |
4.3995 |
2.2273 |
1.0954 |
2.1271 |
3.1609 |
2.9967 |
2.4239 |
3.0090 |
| 1.7732 |
4.8084 |
5.1241 |
4.6725 |
| H10 |
4.3995 |
2.2273 |
1.0954 |
2.1271 |
3.1609 |
2.9967 |
3.0090 |
2.4239 |
1.7732 |
| 5.1241 |
4.8084 |
4.6725 |
| H11 |
1.0965 |
4.0772 |
4.2969 |
3.2082 |
2.7311 |
2.1381 |
4.4673 |
4.8090 |
4.8084 |
5.1241 |
| 1.7682 |
1.7880 |
| H12 |
1.0965 |
4.0772 |
4.2969 |
3.2082 |
2.7311 |
2.1381 |
4.8090 |
4.4673 |
5.1241 |
4.8084 |
1.7682 |
| 1.7880 |
| H13 |
1.0918 |
4.4498 |
4.0979 |
2.6567 |
3.3735 |
2.1265 |
5.1173 |
5.1173 |
4.6725 |
4.6725 |
1.7880 |
1.7880 |
|
Maximum atom distance is 5.1241Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
N4 |
127.998 |
|
C1 |
C6 |
O5 |
114.928 |
|
C2 |
C3 |
N4 |
105.244 |
|
C2 |
O5 |
C6 |
106.173 |
|
C3 |
C2 |
O5 |
103.612 |
|
C3 |
N4 |
C6 |
107.897 |
|
N4 |
C6 |
O5 |
117.074 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
112.540 |
|
C2 |
C3 |
H10 |
112.540 |
|
C3 |
C2 |
H7 |
113.687 |
|
C3 |
C2 |
H8 |
113.687 |
|
N4 |
C3 |
H9 |
109.176 |
|
N4 |
C3 |
H10 |
109.176 |
|
O5 |
C2 |
H7 |
107.609 |
|
O5 |
C2 |
H8 |
107.609 |
|
C6 |
C1 |
H11 |
110.271 |
|
C6 |
C1 |
H12 |
110.271 |
|
C6 |
C1 |
H13 |
109.630 |
|
H7 |
C2 |
H8 |
110.085 |
|
H9 |
C3 |
H10 |
108.072 |
|
H11 |
C1 |
H12 |
107.473 |
|
H11 |
C1 |
H13 |
109.582 |
|
H12 |
C1 |
H13 |
109.582 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.