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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 C3H3NO (Isoxazole)
1A' CS
1910171554
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H INChIKey=CTAPFRYPJLPFDF-UHFFFAOYSA-N
HF/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1140 |
0.3679 |
0.0000 |
|
0.6773 |
0.9580 |
0.0000 |
| C2 |
0.5936 |
-0.9607 |
0.0000 |
|
-0.7454 |
0.8484 |
0.0000 |
| C3 |
0.0000 |
1.1070 |
0.0000 |
|
1.0587 |
-0.3234 |
0.0000 |
| N4 |
-0.6834 |
-0.9640 |
0.0000 |
|
-1.1216 |
-0.3719 |
0.0000 |
| O5 |
-1.0681 |
0.3376 |
0.0000 |
|
0.0108 |
-1.1201 |
0.0000 |
| H6 |
2.1296 |
0.6907 |
0.0000 |
|
1.2828 |
1.8349 |
0.0000 |
| H7 |
1.1235 |
-1.8897 |
0.0000 |
|
-1.4790 |
1.6266 |
0.0000 |
| H8 |
-0.1704 |
2.1612 |
0.0000 |
|
2.0171 |
-0.7944 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4269 |
1.3370 |
2.2371 |
2.1823 |
1.0657 |
2.2575 |
2.2059 |
| C2 |
1.4269 |
| 2.1512 |
1.2770 |
2.1087 |
2.2554 |
1.0695 |
3.2141 |
| C3 |
1.3370 |
2.1512 |
| 2.1809 |
1.3164 |
2.1699 |
3.2004 |
1.0679 |
| N4 |
2.2371 |
1.2770 |
2.1809 |
|
1.3573 |
3.2636 |
2.0302 |
3.1671 |
| O5 |
2.1823 |
2.1087 |
1.3164 |
1.3573 |
| 3.2171 |
3.1247 |
2.0326 |
| H6 |
1.0657 |
2.2554 |
2.1699 |
3.2636 |
3.2171 |
| 2.7696 |
2.7300 |
| H7 |
2.2575 |
1.0695 |
3.2004 |
2.0302 |
3.1247 |
2.7696 |
| 4.2525 |
| H8 |
2.2059 |
3.2141 |
1.0679 |
3.1671 |
2.0326 |
2.7300 |
4.2525 |
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Maximum atom distance is 4.2525Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
111.543 |
|
C1 |
C3 |
O5 |
110.667 |
|
C2 |
C1 |
C3 |
102.171 |
|
C2 |
N4 |
O5 |
106.314 |
|
C3 |
O5 |
N4 |
109.305 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.904 |
|
C1 |
C3 |
H8 |
132.747 |
|
C2 |
C1 |
H6 |
129.028 |
|
C3 |
C1 |
H6 |
128.801 |
|
N4 |
C2 |
H7 |
119.553 |
|
O5 |
C3 |
H8 |
116.585 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.