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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
BLYP/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.3694 |
1.0886 |
0.0000 |
|
1.7372 |
0.2059 |
0.0000 |
N2 |
0.0000 |
0.5975 |
0.0000 |
|
0.4243 |
-0.4207 |
0.0000 |
C3 |
-0.5668 |
-0.4745 |
0.0000 |
|
-0.7360 |
-0.0683 |
0.0000 |
O4 |
-1.2490 |
-1.4442 |
0.0000 |
|
-1.9049 |
0.1300 |
0.0000 |
H5 |
1.3503 |
2.1850 |
0.0000 |
|
2.5023 |
-0.5796 |
0.0000 |
H6 |
1.9129 |
0.7508 |
0.8952 |
|
1.8800 |
0.8297 |
0.8952 |
H7 |
1.9129 |
0.7508 |
-0.8952 |
|
1.8800 |
0.8297 |
-0.8952 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
O4 |
H5 |
H6 |
H7 |
C1 |
|
1.4548 |
2.4884 |
3.6429 |
1.0966 |
1.1005 |
1.1005 |
N2 |
1.4548 |
|
1.2126 |
2.3934 |
2.0841 |
2.1176 |
2.1176 |
C3 |
2.4884 |
1.2126 |
|
1.1856 |
3.2785 |
2.9072 |
2.9072 |
O4 |
3.6429 |
2.3934 |
1.1856 |
| 4.4640 |
3.9518 |
3.9518 |
H5 |
1.0966 |
2.0841 |
3.2785 |
4.4640 |
| 1.7819 |
1.7819 |
H6 |
1.1005 |
2.1176 |
2.9072 |
3.9518 |
1.7819 |
| 1.7905 |
H7 |
1.1005 |
2.1176 |
2.9072 |
3.9518 |
1.7819 |
1.7905 |
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Maximum atom distance is 4.4640Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
137.595 |
|
N2 |
C3 |
O4 |
172.738 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H5 |
108.736 |
|
N2 |
C1 |
H6 |
111.179 |
N2 |
C1 |
H7 |
111.179 |
|
H5 |
C1 |
H6 |
108.393 |
H5 |
C1 |
H7 |
108.393 |
|
H6 |
C1 |
H7 |
108.879 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.