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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 CH3NH2 (methyl amine)
1A' CS
1910171554
InChI=1S/CH5N/c1-2/h2H2,1H3 INChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N
HF/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0478 |
0.7016 |
0.0000 |
|
0.7032 |
0.0000 |
0.0087 |
| N2 |
0.0478 |
-0.7506 |
0.0000 |
|
-0.7468 |
0.0000 |
0.0894 |
| H3 |
-0.9433 |
1.1515 |
0.0000 |
|
1.0973 |
0.0000 |
-1.0058 |
| H4 |
0.5785 |
1.0600 |
0.8727 |
|
1.0906 |
0.8727 |
0.5187 |
| H5 |
0.5785 |
1.0600 |
-0.8727 |
|
1.0906 |
-0.8727 |
0.5187 |
| H6 |
-0.4174 |
-1.1136 |
-0.8043 |
|
-1.1351 |
-0.8043 |
-0.3549 |
| H7 |
-0.4174 |
-1.1136 |
0.8043 |
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-1.1351 |
0.8043 |
-0.3549 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4522 |
1.0884 |
1.0824 |
1.0824 |
2.0392 |
2.0392 |
| N2 |
1.4522 |
| 2.1448 |
2.0788 |
2.0788 |
0.9975 |
0.9975 |
| H3 |
1.0884 |
2.1448 |
| 1.7566 |
1.7566 |
2.4605 |
2.4605 |
| H4 |
1.0824 |
2.0788 |
1.7566 |
| 1.7453 |
2.9204 |
2.3919 |
| H5 |
1.0824 |
2.0788 |
1.7566 |
1.7453 |
| 2.3919 |
2.9204 |
| H6 |
2.0392 |
0.9975 |
2.4605 |
2.9204 |
2.3919 |
| 1.6086 |
| H7 |
2.0392 |
0.9975 |
2.4605 |
2.3919 |
2.9204 |
1.6086 |
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Maximum atom distance is 2.9204Å
between atoms H4 and H6.
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 |
111.340 |
|
C1 |
N2 |
H7 |
111.340 |
|
N2 |
C1 |
H3 |
114.416 |
|
N2 |
C1 |
H4 |
109.337 |
|
N2 |
C1 |
H5 |
109.337 |
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H3 |
C1 |
H4 |
108.035 |
|
H3 |
C1 |
H5 |
108.035 |
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H4 |
C1 |
H5 |
107.451 |
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H6 |
N2 |
H7 |
107.468 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.