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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
PBEPBE/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1380 |
0.0238 |
-0.0000 |
|
-2.1379 |
0.0287 |
-0.0000 |
| H2 |
-2.5379 |
0.5397 |
-0.8900 |
|
-2.5504 |
-0.4772 |
-0.8900 |
| H3 |
-2.5085 |
-1.0125 |
-0.0001 |
|
-2.4829 |
1.0738 |
-0.0000 |
| H4 |
-2.5379 |
0.5396 |
0.8900 |
|
-2.5503 |
-0.4771 |
0.8900 |
| C5 |
1.4918 |
0.5801 |
-0.0001 |
|
1.4771 |
-0.6166 |
-0.0001 |
| O6 |
1.3888 |
-0.7698 |
-0.0000 |
|
1.4073 |
0.7355 |
-0.0000 |
| N7 |
0.0245 |
-1.1189 |
0.0001 |
|
0.0520 |
1.1179 |
0.0002 |
| C8 |
-0.6392 |
0.0321 |
-0.0000 |
|
-0.6398 |
-0.0164 |
-0.0000 |
| C9 |
0.2512 |
1.1536 |
0.0001 |
|
0.2228 |
-1.1595 |
0.0000 |
| H10 |
-0.0002 |
2.2123 |
0.0001 |
|
-0.0545 |
-2.2116 |
0.0001 |
| H11 |
2.5074 |
0.9739 |
-0.0002 |
|
2.4828 |
-1.0351 |
-0.0002 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
C9 |
H10 |
H11 |
| C1 |
|
1.1037 |
1.1006 |
1.1037 |
3.6721 |
3.6150 |
2.4458 |
1.4988 |
2.6428 |
3.0593 |
4.7415 |
| H2 |
1.1037 |
| 1.7894 |
1.7800 |
4.1270 |
4.2339 |
3.1795 |
2.1574 |
2.9913 |
3.1670 |
5.1416 |
| H3 |
1.1006 |
1.7894 |
| 1.7894 |
4.3057 |
3.9049 |
2.5353 |
2.1414 |
3.5083 |
4.0854 |
5.3949 |
| H4 |
1.1037 |
1.7800 |
1.7894 |
| 4.1270 |
4.2339 |
3.1793 |
2.1574 |
2.9913 |
3.1670 |
5.1416 |
| C5 |
3.6721 |
4.1270 |
4.3057 |
4.1270 |
|
1.3539 |
2.2449 |
2.2003 |
1.3667 |
2.2113 |
1.0893 |
| O6 |
3.6150 |
4.2339 |
3.9049 |
4.2339 |
1.3539 |
|
1.4082 |
2.1809 |
2.2347 |
3.2897 |
2.0717 |
| N7 |
2.4458 |
3.1795 |
2.5353 |
3.1793 |
2.2449 |
1.4082 |
|
1.3287 |
2.2838 |
3.3312 |
3.2472 |
| C8 |
1.4988 |
2.1574 |
2.1414 |
2.1574 |
2.2003 |
2.1809 |
1.3287 |
|
1.4320 |
2.2719 |
3.2846 |
| C9 |
2.6428 |
2.9913 |
3.5083 |
2.9913 |
1.3667 |
2.2347 |
2.2838 |
1.4320 |
|
1.0881 |
2.2634 |
| H10 |
3.0593 |
3.1670 |
4.0854 |
3.1670 |
2.2113 |
3.2897 |
3.3312 |
2.2719 |
1.0881 |
| 2.7967 |
| H11 |
4.7415 |
5.1416 |
5.3949 |
5.1416 |
1.0893 |
2.0717 |
3.2472 |
3.2846 |
2.2634 |
2.7967 |
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Maximum atom distance is 5.3949Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C8 |
N7 |
119.653 |
|
C1 |
C8 |
C9 |
128.766 |
|
C5 |
O6 |
N7 |
108.711 |
|
C5 |
C9 |
C8 |
103.637 |
|
O6 |
C5 |
C9 |
110.450 |
|
O6 |
N7 |
C8 |
105.621 |
|
N7 |
C8 |
C9 |
111.582 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.547 |
|
H2 |
C1 |
H4 |
107.488 |
|
H2 |
C1 |
C8 |
111.086 |
|
H3 |
C1 |
H4 |
108.547 |
|
H3 |
C1 |
C8 |
109.993 |
|
H4 |
C1 |
C8 |
111.085 |
|
C5 |
C9 |
H10 |
128.169 |
|
O6 |
C5 |
H11 |
115.552 |
|
C8 |
C9 |
H10 |
128.195 |
|
C9 |
C5 |
H11 |
133.998 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.