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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
CCSD(T)/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0524 |
0.7124 |
0.0000 |
|
-0.0030 |
0.0523 |
0.7124 |
| N2 |
0.0524 |
-0.7674 |
0.0000 |
|
-0.0030 |
0.0523 |
-0.7674 |
| H3 |
-0.9540 |
1.1804 |
0.0000 |
|
0.0546 |
-0.9525 |
1.1804 |
| H4 |
0.5995 |
1.0690 |
0.8902 |
|
0.8545 |
0.6495 |
1.0690 |
| H5 |
0.5995 |
1.0690 |
-0.8902 |
|
-0.9231 |
0.5476 |
1.0690 |
| H6 |
-0.4628 |
-1.1106 |
-0.8145 |
|
-0.7866 |
-0.5087 |
-1.1106 |
| H7 |
-0.4628 |
-1.1106 |
0.8145 |
|
0.8396 |
-0.4155 |
-1.1106 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4797 |
1.1099 |
1.1041 |
1.1041 |
2.0620 |
2.0620 |
| N2 |
1.4797 |
| 2.1924 |
2.1129 |
2.1129 |
1.0230 |
1.0230 |
| H3 |
1.1099 |
2.1924 |
| 1.7940 |
1.7940 |
2.4805 |
2.4805 |
| H4 |
1.1041 |
2.1129 |
1.7940 |
| 1.7805 |
2.9640 |
2.4259 |
| H5 |
1.1041 |
2.1129 |
1.7940 |
1.7805 |
| 2.4259 |
2.9640 |
| H6 |
2.0620 |
1.0230 |
2.4805 |
2.9640 |
2.4259 |
| 1.6289 |
| H7 |
2.0620 |
1.0230 |
2.4805 |
2.4259 |
2.9640 |
1.6289 |
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Maximum atom distance is 2.9640Å
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 |
109.603 |
|
C1 |
N2 |
H7 |
109.603 |
|
N2 |
C1 |
H3 |
114.941 |
|
N2 |
C1 |
H4 |
108.847 |
|
N2 |
C1 |
H5 |
108.847 |
|
H3 |
C1 |
H4 |
108.248 |
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H3 |
C1 |
H5 |
108.248 |
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H4 |
C1 |
H5 |
107.464 |
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H6 |
N2 |
H7 |
105.525 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.