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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 CH3NH2 (methyl amine)
1A' CS
1910171554
InChI=1S/CH5N/c1-2/h2H2,1H3 INChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N
HF/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0511 |
0.6985 |
0.0000 |
|
-0.0027 |
0.0510 |
0.6985 |
| N2 |
0.0511 |
-0.7540 |
0.0000 |
|
-0.0027 |
0.0510 |
-0.7540 |
| H3 |
-0.9447 |
1.1622 |
0.0000 |
|
0.0507 |
-0.9434 |
1.1622 |
| H4 |
0.5876 |
1.0620 |
0.8786 |
|
0.8458 |
0.6338 |
1.0620 |
| H5 |
0.5876 |
1.0620 |
-0.8786 |
|
-0.9088 |
0.5396 |
1.0620 |
| H6 |
-0.4471 |
-1.0994 |
-0.8029 |
|
-0.7778 |
-0.4895 |
-1.0994 |
| H7 |
-0.4471 |
-1.0994 |
0.8029 |
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0.8257 |
-0.4034 |
-1.0994 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4525 |
1.0985 |
1.0917 |
1.0917 |
2.0310 |
2.0310 |
| N2 |
1.4525 |
| 2.1595 |
2.0875 |
2.0875 |
1.0060 |
1.0060 |
| H3 |
1.0985 |
2.1595 |
| 1.7692 |
1.7692 |
2.4509 |
2.4509 |
| H4 |
1.0917 |
2.0875 |
1.7692 |
| 1.7571 |
2.9274 |
2.3974 |
| H5 |
1.0917 |
2.0875 |
1.7692 |
1.7571 |
| 2.3974 |
2.9274 |
| H6 |
2.0310 |
1.0060 |
2.4509 |
2.9274 |
2.3974 |
| 1.6058 |
| H7 |
2.0310 |
1.0060 |
2.4509 |
2.3974 |
2.9274 |
1.6058 |
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Maximum atom distance is 2.9274Å
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 |
110.076 |
|
C1 |
N2 |
H7 |
110.076 |
|
N2 |
C1 |
H3 |
114.970 |
|
N2 |
C1 |
H4 |
109.451 |
|
N2 |
C1 |
H5 |
109.451 |
|
H3 |
C1 |
H4 |
107.754 |
|
H3 |
C1 |
H5 |
107.754 |
|
H4 |
C1 |
H5 |
107.171 |
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H6 |
N2 |
H7 |
105.897 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.