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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 CH3NCO (methylisocyante)
1A' Cs
1910171554
1S/C2H3NO/c1-3-2-4/h1H3 INChIKey=HAMGRBXTJNITHG-UHFFFAOYSA-N
CCD/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.3645 |
1.0634 |
0.0000 |
|
1.7174 |
-0.2079 |
0.0000 |
N2 |
0.0000 |
0.5924 |
0.0000 |
|
0.4177 |
0.4201 |
0.0000 |
C3 |
-0.5729 |
-0.4579 |
0.0000 |
|
-0.7290 |
0.0792 |
0.0000 |
O4 |
-1.2366 |
-1.4202 |
0.0000 |
|
-1.8783 |
-0.1353 |
0.0000 |
H5 |
1.3581 |
2.1503 |
0.0000 |
|
2.4791 |
0.5674 |
0.0000 |
H6 |
1.8925 |
0.7158 |
0.8885 |
|
1.8467 |
-0.8267 |
0.8885 |
H7 |
1.8925 |
0.7158 |
-0.8885 |
|
1.8467 |
-0.8267 |
-0.8885 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
O4 |
H5 |
H6 |
H7 |
C1 |
|
1.4435 |
2.4632 |
3.5964 |
1.0869 |
1.0905 |
1.0905 |
N2 |
1.4435 |
|
1.1963 |
2.3622 |
2.0667 |
2.0943 |
2.0943 |
C3 |
2.4632 |
1.1963 |
|
1.1691 |
3.2451 |
2.8714 |
2.8714 |
O4 |
3.5964 |
2.3622 |
1.1691 |
| 4.4137 |
3.8914 |
3.8914 |
H5 |
1.0869 |
2.0667 |
3.2451 |
4.4137 |
| 1.7700 |
1.7700 |
H6 |
1.0905 |
2.0943 |
2.8714 |
3.8914 |
1.7700 |
| 1.7771 |
H7 |
1.0905 |
2.0943 |
2.8714 |
3.8914 |
1.7700 |
1.7771 |
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Maximum atom distance is 4.4137Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
137.655 |
|
N2 |
C3 |
O4 |
174.017 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H5 |
108.706 |
|
N2 |
C1 |
H6 |
110.712 |
N2 |
C1 |
H7 |
110.712 |
|
H5 |
C1 |
H6 |
108.764 |
H5 |
C1 |
H7 |
108.764 |
|
H6 |
C1 |
H7 |
109.137 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.