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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3NCO (methylisocyante)
1A' Cs
1910171554
1S/C2H3NO/c1-3-2-4/h1H3 INChIKey=HAMGRBXTJNITHG-UHFFFAOYSA-N
TPSSh/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3473 |
1.1009 |
0.0000 |
|
-1.7329 |
0.1552 |
0.0000 |
| N2 |
0.0000 |
0.5852 |
0.0000 |
|
-0.4092 |
-0.4183 |
0.0000 |
| C3 |
-0.5578 |
-0.4787 |
0.0000 |
|
0.7335 |
-0.0479 |
0.0000 |
| O4 |
-1.2270 |
-1.4454 |
0.0000 |
|
1.8879 |
0.1752 |
0.0000 |
| H5 |
1.3021 |
2.1886 |
0.0000 |
|
-2.4613 |
-0.6539 |
0.0000 |
| H6 |
1.8885 |
0.7728 |
0.8899 |
|
-1.8904 |
0.7683 |
0.8899 |
| H7 |
1.8885 |
0.7728 |
-0.8899 |
|
-1.8904 |
0.7683 |
-0.8899 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4426 |
2.4748 |
3.6208 |
1.0886 |
1.0920 |
1.0920 |
| N2 |
1.4426 |
|
1.2012 |
2.3725 |
2.0655 |
2.0961 |
2.0961 |
| C3 |
2.4748 |
1.2012 |
|
1.1757 |
3.2517 |
2.8884 |
2.8884 |
| O4 |
3.6208 |
2.3725 |
1.1757 |
| 4.4274 |
3.9267 |
3.9267 |
| H5 |
1.0886 |
2.0655 |
3.2517 |
4.4274 |
| 1.7721 |
1.7721 |
| H6 |
1.0920 |
2.0961 |
2.8884 |
3.9267 |
1.7721 |
| 1.7798 |
| H7 |
1.0920 |
2.0961 |
2.8884 |
3.9267 |
1.7721 |
1.7798 |
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Maximum atom distance is 4.4274Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
138.616 |
|
N2 |
C3 |
O4 |
172.976 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H5 |
108.569 |
|
N2 |
C1 |
H6 |
110.823 |
|
N2 |
C1 |
H7 |
110.823 |
|
H5 |
C1 |
H6 |
108.710 |
|
H5 |
C1 |
H7 |
108.710 |
|
H6 |
C1 |
H7 |
109.152 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.