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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
wB97X-D/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
2.1250 |
0.0283 |
-0.0001 |
|
2.1237 |
-0.0792 |
-0.0001 |
H2 |
2.5137 |
0.5423 |
0.8847 |
|
2.4999 |
-0.6023 |
0.8847 |
H3 |
2.4971 |
-0.9985 |
-0.0000 |
|
2.5203 |
0.9384 |
-0.0000 |
H4 |
2.5136 |
0.5421 |
-0.8850 |
|
2.4999 |
-0.6022 |
-0.8849 |
C5 |
-1.4827 |
0.5693 |
-0.0001 |
|
-1.4959 |
-0.5336 |
-0.0001 |
O6 |
-1.3670 |
-0.7638 |
-0.0001 |
|
-1.3483 |
0.7964 |
-0.0002 |
N7 |
-0.0241 |
-1.1064 |
0.0002 |
|
0.0024 |
1.1067 |
0.0002 |
C8 |
0.6307 |
0.0299 |
-0.0000 |
|
0.6298 |
-0.0450 |
-0.0000 |
C9 |
-0.2586 |
1.1427 |
0.0002 |
|
-0.2859 |
-1.1362 |
0.0002 |
H10 |
-0.0141 |
2.1939 |
0.0002 |
|
-0.0667 |
-2.1929 |
0.0003 |
H11 |
-2.4916 |
0.9546 |
-0.0003 |
|
-2.5137 |
-0.8946 |
-0.0003 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
O6 |
N7 |
C8 |
C9 |
H10 |
H11 |
C1 |
|
1.0945 |
1.0922 |
1.0945 |
3.6481 |
3.5808 |
2.4304 |
1.4943 |
2.6312 |
3.0439 |
4.7086 |
H2 |
1.0945 |
| 1.7768 |
1.7696 |
4.0933 |
4.1891 |
3.1529 |
2.1426 |
2.9712 |
3.1464 |
5.0996 |
H3 |
1.0922 |
1.7768 |
| 1.7768 |
4.2775 |
3.8712 |
2.5235 |
2.1310 |
3.4898 |
4.0617 |
5.3574 |
H4 |
1.0945 |
1.7696 |
1.7768 |
| 4.0932 |
4.1890 |
3.1530 |
2.1427 |
2.9714 |
3.1466 |
5.0995 |
C5 |
3.6481 |
4.0933 |
4.2775 |
4.0932 |
|
1.3381 |
2.2216 |
2.1812 |
1.3518 |
2.1900 |
1.0799 |
O6 |
3.5808 |
4.1891 |
3.8712 |
4.1890 |
1.3381 |
|
1.3859 |
2.1496 |
2.2054 |
3.2524 |
2.0537 |
N7 |
2.4304 |
3.1529 |
2.5235 |
3.1530 |
2.2216 |
1.3859 |
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1.3115 |
2.2614 |
3.3003 |
3.2150 |
C8 |
1.4943 |
2.1426 |
2.1310 |
2.1427 |
2.1812 |
2.1496 |
1.3115 |
|
1.4245 |
2.2580 |
3.2563 |
C9 |
2.6312 |
2.9712 |
3.4898 |
2.9714 |
1.3518 |
2.2054 |
2.2614 |
1.4245 |
|
1.0792 |
2.2409 |
H10 |
3.0439 |
3.1464 |
4.0617 |
3.1466 |
2.1900 |
3.2524 |
3.3003 |
2.2580 |
1.0792 |
| 2.7701 |
H11 |
4.7086 |
5.0996 |
5.3574 |
5.0995 |
1.0799 |
2.0537 |
3.2150 |
3.2563 |
2.2409 |
2.7701 |
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Maximum atom distance is 5.3574Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C8 |
N7 |
119.894 |
|
C1 |
C8 |
C9 |
128.687 |
C5 |
O6 |
N7 |
109.274 |
|
C5 |
C9 |
C8 |
103.528 |
O6 |
C5 |
C9 |
110.139 |
|
O6 |
N7 |
C8 |
105.641 |
N7 |
C8 |
C9 |
111.419 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
H3 |
108.689 |
|
H2 |
C1 |
H4 |
107.880 |
H2 |
C1 |
C8 |
110.767 |
|
H3 |
C1 |
H4 |
108.690 |
H3 |
C1 |
C8 |
109.977 |
|
H4 |
C1 |
C8 |
110.769 |
C5 |
C9 |
H10 |
128.192 |
|
O6 |
C5 |
H11 |
115.864 |
C8 |
C9 |
H10 |
128.280 |
|
C9 |
C5 |
H11 |
133.997 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.