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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
mPW1PW91/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0478 |
0.7025 |
0.0000 |
|
0.7041 |
0.0000 |
0.0080 |
N2 |
0.0478 |
-0.7533 |
0.0000 |
|
-0.7494 |
0.0000 |
0.0903 |
H3 |
-0.9467 |
1.1743 |
0.0000 |
|
1.1189 |
0.0000 |
-1.0115 |
H4 |
0.5891 |
1.0619 |
0.8787 |
|
1.0935 |
0.8787 |
0.5282 |
H5 |
0.5891 |
1.0619 |
-0.8787 |
|
1.0935 |
-0.8787 |
0.5282 |
H6 |
-0.4264 |
-1.1200 |
-0.8158 |
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-1.1423 |
-0.8158 |
-0.3624 |
H7 |
-0.4264 |
-1.1200 |
0.8158 |
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-1.1423 |
0.8158 |
-0.3624 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4557 |
1.1007 |
1.0929 |
1.0929 |
2.0522 |
2.0522 |
N2 |
1.4557 |
| 2.1690 |
2.0880 |
2.0880 |
1.0123 |
1.0123 |
H3 |
1.1007 |
2.1690 |
| 1.7730 |
1.7730 |
2.4899 |
2.4899 |
H4 |
1.0929 |
2.0880 |
1.7730 |
| 1.7574 |
2.9433 |
2.4074 |
H5 |
1.0929 |
2.0880 |
1.7730 |
1.7574 |
| 2.4074 |
2.9433 |
H6 |
2.0522 |
1.0123 |
2.4899 |
2.9433 |
2.4074 |
| 1.6315 |
H7 |
2.0522 |
1.0123 |
2.4899 |
2.4074 |
2.9433 |
1.6315 |
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Maximum atom distance is 2.9433Å
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 |
111.239 |
|
C1 |
N2 |
H7 |
111.239 |
N2 |
C1 |
H3 |
115.382 |
|
N2 |
C1 |
H4 |
109.199 |
N2 |
C1 |
H5 |
109.199 |
|
H3 |
C1 |
H4 |
107.853 |
H3 |
C1 |
H5 |
107.853 |
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H4 |
C1 |
H5 |
107.036 |
H6 |
N2 |
H7 |
107.379 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.