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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
CCD/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1272 |
0.3977 |
-0.0051 |
|
0.1401 |
0.3934 |
-0.0038 |
| N2 |
1.1544 |
-0.1431 |
-0.0971 |
|
-1.1567 |
-0.1058 |
-0.1153 |
| N3 |
-1.1715 |
-0.3416 |
0.0212 |
|
1.1593 |
-0.3793 |
0.0407 |
| H4 |
-0.1301 |
1.5045 |
-0.0203 |
|
0.1792 |
1.4994 |
-0.0212 |
| H5 |
1.8554 |
0.3727 |
0.4290 |
|
-1.8489 |
0.4338 |
0.3985 |
| H6 |
1.1599 |
-1.1328 |
0.1460 |
|
-1.1982 |
-1.0943 |
0.1297 |
| H7 |
-2.0017 |
0.2615 |
0.0066 |
|
2.0088 |
0.1964 |
0.0381 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3941 |
1.2798 |
1.1069 |
2.0298 |
2.0055 |
1.8795 |
| N2 |
1.3941 |
| 2.3373 |
2.0905 |
1.0170 |
1.0192 |
3.1836 |
| N3 |
1.2798 |
2.3373 |
| 2.1200 |
3.1367 |
2.4652 |
1.0262 |
| H4 |
1.1069 |
2.0905 |
2.1200 |
| 2.3292 |
2.9406 |
2.2470 |
| H5 |
2.0298 |
1.0170 |
3.1367 |
2.3292 |
| 1.6824 |
3.8818 |
| H6 |
2.0055 |
1.0192 |
2.4652 |
2.9406 |
1.6824 |
| 3.4582 |
| H7 |
1.8795 |
3.1836 |
1.0262 |
2.2470 |
3.8818 |
3.4582 |
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Maximum atom distance is 3.8818Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
121.832 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
113.756 |
|
C1 |
N2 |
H6 |
111.466 |
|
C1 |
N3 |
H7 |
108.688 |
|
N2 |
C1 |
H4 |
112.916 |
|
N3 |
C1 |
H4 |
125.154 |
|
H5 |
N2 |
H6 |
111.435 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.