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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
B2PLYP/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3526 |
1.0919 |
0.0000 |
|
-0.1405 |
1.7326 |
0.0000 |
| N2 |
0.0000 |
0.5896 |
0.0000 |
|
0.4273 |
0.4062 |
0.0000 |
| C3 |
-0.5621 |
-0.4728 |
0.0000 |
|
0.0445 |
-0.7332 |
0.0000 |
| O4 |
-1.2300 |
-1.4419 |
0.0000 |
|
-0.1976 |
-1.8849 |
0.0000 |
| H5 |
1.3209 |
2.1767 |
0.0000 |
|
0.6675 |
2.4571 |
0.0000 |
| H6 |
1.8880 |
0.7584 |
0.8870 |
|
-0.7511 |
1.8909 |
0.8870 |
| H7 |
1.8880 |
0.7584 |
-0.8870 |
|
-0.7511 |
1.8909 |
-0.8870 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4429 |
2.4727 |
3.6180 |
1.0852 |
1.0884 |
1.0884 |
| N2 |
1.4429 |
|
1.2020 |
2.3748 |
2.0649 |
2.0928 |
2.0928 |
| C3 |
2.4727 |
1.2020 |
|
1.1770 |
3.2505 |
2.8820 |
2.8820 |
| O4 |
3.6180 |
2.3748 |
1.1770 |
| 4.4273 |
3.9180 |
3.9180 |
| H5 |
1.0852 |
2.0649 |
3.2505 |
4.4273 |
| 1.7663 |
1.7663 |
| H6 |
1.0884 |
2.0928 |
2.8820 |
3.9180 |
1.7663 |
| 1.7740 |
| H7 |
1.0884 |
2.0928 |
2.8820 |
3.9180 |
1.7663 |
1.7740 |
|
Maximum atom distance is 4.4273Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
138.254 |
|
N2 |
C3 |
O4 |
173.301 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
108.702 |
|
N2 |
C1 |
H6 |
110.762 |
|
N2 |
C1 |
H7 |
110.762 |
|
H5 |
C1 |
H6 |
108.700 |
|
H5 |
C1 |
H7 |
108.700 |
|
H6 |
C1 |
H7 |
109.163 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.