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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 C4H5NO (3-Methylisoxazole)
1A C1
1910171554
InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3 INChIKey=CUMCMYMKECWGHO-UHFFFAOYSA-N
B1B95/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.1621 |
0.0310 |
0.0001 |
|
2.1607 |
-0.0830 |
0.0001 |
| H2 |
2.5509 |
0.5495 |
0.8904 |
|
2.5369 |
-0.6107 |
0.8904 |
| H3 |
2.5429 |
-0.9991 |
0.0001 |
|
2.5662 |
0.9376 |
0.0001 |
| H4 |
2.5510 |
0.5495 |
-0.8901 |
|
2.5370 |
-0.6107 |
-0.8901 |
| C5 |
-1.5165 |
0.5975 |
0.0001 |
|
-1.5304 |
-0.5608 |
0.0002 |
| O6 |
-1.4101 |
-0.7801 |
0.0001 |
|
-1.3909 |
0.8138 |
0.0001 |
| N7 |
-0.0163 |
-1.1425 |
-0.0003 |
|
0.0112 |
1.1425 |
-0.0003 |
| C8 |
0.6520 |
0.0267 |
-0.0000 |
|
0.6512 |
-0.0424 |
-0.0000 |
| C9 |
-0.2533 |
1.1658 |
-0.0002 |
|
-0.2813 |
-1.1594 |
-0.0001 |
| H10 |
0.0089 |
2.2172 |
-0.0002 |
|
-0.0444 |
-2.2168 |
-0.0002 |
| H11 |
-2.5254 |
0.9946 |
0.0003 |
|
-2.5486 |
-0.9336 |
0.0004 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
C9 |
H10 |
H11 |
| C1 |
|
1.1012 |
1.0982 |
1.1011 |
3.7219 |
3.6631 |
2.4743 |
1.5101 |
2.6687 |
3.0685 |
4.7855 |
| H2 |
1.1012 |
| 1.7862 |
1.7805 |
4.1639 |
4.2719 |
3.2010 |
2.1614 |
3.0060 |
3.1679 |
5.1729 |
| H3 |
1.0982 |
1.7862 |
| 1.7862 |
4.3620 |
3.9590 |
2.5632 |
2.1512 |
3.5363 |
4.0945 |
5.4463 |
| H4 |
1.1011 |
1.7805 |
1.7862 |
| 4.1640 |
4.2720 |
3.2008 |
2.1614 |
3.0060 |
3.1678 |
5.1731 |
| C5 |
3.7219 |
4.1639 |
4.3620 |
4.1640 |
|
1.3817 |
2.2974 |
2.2423 |
1.3851 |
2.2249 |
1.0843 |
| O6 |
3.6631 |
4.2719 |
3.9590 |
4.2720 |
1.3817 |
|
1.4402 |
2.2143 |
2.2638 |
3.3163 |
2.0961 |
| N7 |
2.4743 |
3.2010 |
2.5632 |
3.2008 |
2.2974 |
1.4402 |
|
1.3467 |
2.3205 |
3.3598 |
3.2959 |
| C8 |
1.5101 |
2.1614 |
2.1512 |
2.1614 |
2.2423 |
2.2143 |
1.3467 |
|
1.4550 |
2.2829 |
3.3216 |
| C9 |
2.6687 |
3.0060 |
3.5363 |
3.0060 |
1.3851 |
2.2638 |
2.3205 |
1.4550 |
|
1.0836 |
2.2786 |
| H10 |
3.0685 |
3.1679 |
4.0945 |
3.1678 |
2.2249 |
3.3163 |
3.3598 |
2.2829 |
1.0836 |
| 2.8139 |
| H11 |
4.7855 |
5.1729 |
5.4463 |
5.1731 |
1.0843 |
2.0961 |
3.2959 |
3.3216 |
2.2786 |
2.8139 |
|
Maximum atom distance is 5.4463Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C8 |
N7 |
119.913 |
|
C1 |
C8 |
C9 |
128.315 |
|
C5 |
O6 |
N7 |
108.989 |
|
C5 |
C9 |
C8 |
104.253 |
|
O6 |
C5 |
C9 |
109.809 |
|
O6 |
N7 |
C8 |
105.177 |
|
N7 |
C8 |
C9 |
111.773 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.614 |
|
H2 |
C1 |
H4 |
107.894 |
|
H2 |
C1 |
C8 |
110.761 |
|
H3 |
C1 |
H4 |
108.614 |
|
H3 |
C1 |
C8 |
110.126 |
|
H4 |
C1 |
C8 |
110.758 |
|
C5 |
C9 |
H10 |
128.230 |
|
O6 |
C5 |
H11 |
115.899 |
|
C8 |
C9 |
H10 |
127.518 |
|
C9 |
C5 |
H11 |
134.292 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.