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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 HOCHNH (hydroxymethylimine)
1A' CS H all up
1910171554
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) INChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N
B3PW91/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3722 |
0.0000 |
|
0.0921 |
0.3606 |
0.0000 |
| O2 |
-1.0002 |
-0.5303 |
0.0000 |
|
-1.1004 |
-0.2663 |
0.0000 |
| N3 |
1.1942 |
-0.0154 |
0.0000 |
|
1.1532 |
-0.3104 |
0.0000 |
| H4 |
-0.3370 |
1.4154 |
0.0000 |
|
0.0237 |
1.4547 |
0.0000 |
| H5 |
-1.8461 |
-0.0768 |
0.0000 |
|
-1.8077 |
0.3824 |
0.0000 |
| H6 |
1.8259 |
0.7786 |
0.0000 |
|
1.9618 |
0.3026 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3472 |
1.2555 |
1.0963 |
1.8999 |
1.8706 |
| O2 |
1.3472 |
| 2.2540 |
2.0556 |
0.9597 |
3.1145 |
| N3 |
1.2555 |
2.2540 |
| 2.0956 |
3.0409 |
1.0147 |
| H4 |
1.0963 |
2.0556 |
2.0956 |
| 2.1222 |
2.2547 |
| H5 |
1.8999 |
0.9597 |
3.0409 |
2.1222 |
| 3.7703 |
| H6 |
1.8706 |
3.1145 |
1.0147 |
2.2547 |
3.7703 |
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Maximum atom distance is 3.7703Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
119.961 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
109.748 |
|
C1 |
N3 |
H6 |
110.523 |
|
O2 |
C1 |
H4 |
114.153 |
|
N3 |
C1 |
H4 |
125.887 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.