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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 NHCHNH2 (aminomethanimine)
1A C1
1910171554
InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3) INChIKey=PNKUSGQVOMIXLU-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1257 |
0.4096 |
0.0012 |
|
0.1130 |
0.4133 |
0.0047 |
| N2 |
-1.1421 |
-0.1657 |
0.0143 |
|
-1.1366 |
-0.2010 |
-0.0020 |
| N3 |
1.1491 |
-0.3263 |
-0.0109 |
|
1.1587 |
-0.2906 |
0.0032 |
| H4 |
0.1774 |
1.4625 |
-0.0140 |
|
0.1322 |
1.4673 |
-0.0049 |
| H5 |
-1.8783 |
0.4845 |
-0.0457 |
|
-1.8916 |
0.4265 |
-0.0690 |
| H6 |
-1.0974 |
-1.1509 |
-0.0193 |
|
-1.0608 |
-1.1841 |
-0.0395 |
| H7 |
1.9952 |
0.1897 |
0.0482 |
|
1.9875 |
0.2510 |
0.0762 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3924 |
1.2606 |
1.0542 |
2.0060 |
1.9828 |
1.8829 |
| N2 |
1.3924 |
| 2.2970 |
2.0959 |
0.9840 |
0.9868 |
3.1576 |
| N3 |
1.2606 |
2.2970 |
| 2.0357 |
3.1343 |
2.3930 |
0.9928 |
| H4 |
1.0542 |
2.0959 |
2.0357 |
| 2.2767 |
2.9077 |
2.2199 |
| H5 |
2.0060 |
0.9840 |
3.1343 |
2.2767 |
| 1.8124 |
3.8858 |
| H6 |
1.9828 |
0.9868 |
2.3930 |
2.9077 |
1.8124 |
| 3.3713 |
| H7 |
1.8829 |
3.1576 |
0.9928 |
2.2199 |
3.8858 |
3.3713 |
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Maximum atom distance is 3.8858Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
119.875 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
114.056 |
|
C1 |
N2 |
H6 |
111.771 |
|
C1 |
N3 |
H7 |
112.822 |
|
N2 |
C1 |
H4 |
117.222 |
|
N3 |
C1 |
H4 |
122.896 |
|
H5 |
N2 |
H6 |
133.754 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.