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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 (protonated methylamine)
1A1 C3V
1910171554
InChI=1S/CH5N/c1-2/h2H2,1H3/p+1 INChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-O
QCISD(T)/aug-cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.8061 |
|
-0.8061 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
0.7143 |
|
0.7143 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
-1.0459 |
-1.1442 |
|
-1.1442 |
0.3217 |
-0.9952 |
| H4 |
-0.9058 |
0.5229 |
-1.1442 |
|
-1.1442 |
-1.0227 |
0.2189 |
| H5 |
0.9058 |
0.5229 |
-1.1442 |
|
-1.1442 |
0.7010 |
0.7762 |
| H6 |
0.0000 |
0.9582 |
1.0896 |
|
1.0896 |
-0.2948 |
0.9117 |
| H7 |
-0.8298 |
-0.4791 |
1.0896 |
|
1.0896 |
-0.6422 |
-0.7112 |
| H8 |
0.8298 |
-0.4791 |
1.0896 |
|
1.0896 |
0.9370 |
-0.2006 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5204 |
1.0992 |
1.0992 |
1.0992 |
2.1241 |
2.1241 |
2.1241 |
| N2 |
1.5204 |
| 2.1326 |
2.1326 |
2.1326 |
1.0291 |
1.0291 |
1.0291 |
| H3 |
1.0992 |
2.1326 |
| 1.8115 |
1.8115 |
3.0010 |
2.4494 |
2.4494 |
| H4 |
1.0992 |
2.1326 |
1.8115 |
| 1.8115 |
2.4494 |
2.4494 |
3.0010 |
| H5 |
1.0992 |
2.1326 |
1.8115 |
1.8115 |
| 2.4494 |
3.0010 |
2.4494 |
| H6 |
2.1241 |
1.0291 |
3.0010 |
2.4494 |
2.4494 |
| 1.6597 |
1.6597 |
| H7 |
2.1241 |
1.0291 |
2.4494 |
2.4494 |
3.0010 |
1.6597 |
| 1.6597 |
| H8 |
2.1241 |
1.0291 |
2.4494 |
3.0010 |
2.4494 |
1.6597 |
1.6597 |
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Maximum atom distance is 3.0010Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
111.390 |
|
C1 |
N2 |
H7 |
111.390 |
|
C1 |
N2 |
H8 |
111.390 |
|
N2 |
C1 |
H3 |
107.916 |
|
N2 |
C1 |
H4 |
107.916 |
|
N2 |
C1 |
H5 |
107.916 |
|
H3 |
C1 |
H4 |
110.981 |
|
H3 |
C1 |
H5 |
110.981 |
|
H4 |
C1 |
H5 |
110.981 |
|
H6 |
N2 |
H7 |
107.486 |
|
H6 |
N2 |
H8 |
107.486 |
|
H7 |
N2 |
H8 |
107.486 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.