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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
MP3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0503 |
0.7045 |
0.0000 |
|
-0.0029 |
0.0502 |
0.7045 |
| N2 |
0.0503 |
-0.7578 |
0.0000 |
|
-0.0029 |
0.0502 |
-0.7578 |
| H3 |
-0.9439 |
1.1644 |
0.0000 |
|
0.0547 |
-0.9423 |
1.1644 |
| H4 |
0.5872 |
1.0621 |
0.8774 |
|
0.8419 |
0.6371 |
1.0621 |
| H5 |
0.5872 |
1.0621 |
-0.8774 |
|
-0.9099 |
0.5354 |
1.0621 |
| H6 |
-0.4419 |
-1.1057 |
-0.8104 |
|
-0.7835 |
-0.4881 |
-1.1057 |
| H7 |
-0.4419 |
-1.1057 |
0.8104 |
|
0.8347 |
-0.3942 |
-1.1057 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4623 |
1.0954 |
1.0890 |
1.0890 |
2.0435 |
2.0435 |
| N2 |
1.4623 |
| 2.1641 |
2.0904 |
2.0904 |
1.0099 |
1.0099 |
| H3 |
1.0954 |
2.1641 |
| 1.7677 |
1.7677 |
2.4621 |
2.4621 |
| H4 |
1.0890 |
2.0904 |
1.7677 |
| 1.7547 |
2.9337 |
2.4005 |
| H5 |
1.0890 |
2.0904 |
1.7677 |
1.7547 |
| 2.4005 |
2.9337 |
| H6 |
2.0435 |
1.0099 |
2.4621 |
2.9337 |
2.4005 |
| 1.6208 |
| H7 |
2.0435 |
1.0099 |
2.4621 |
2.4005 |
2.9337 |
1.6208 |
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Maximum atom distance is 2.9337Å
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 |
110.148 |
|
C1 |
N2 |
H7 |
110.148 |
|
N2 |
C1 |
H3 |
114.823 |
|
N2 |
C1 |
H4 |
109.166 |
|
N2 |
C1 |
H5 |
109.166 |
|
H3 |
C1 |
H4 |
108.041 |
|
H3 |
C1 |
H5 |
108.041 |
|
H4 |
C1 |
H5 |
107.349 |
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H6 |
N2 |
H7 |
106.726 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.