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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
CID/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4179 |
0.0000 |
|
0.0135 |
0.4177 |
-0.0002 |
| N2 |
-1.0399 |
-0.4854 |
0.0000 |
|
1.0234 |
-0.5188 |
0.0179 |
| N3 |
1.2232 |
0.0391 |
0.0000 |
|
-1.2211 |
0.0787 |
-0.0209 |
| H4 |
-0.3465 |
1.4551 |
0.0000 |
|
0.3934 |
1.4431 |
0.0053 |
| H5 |
-2.0000 |
-0.1924 |
0.0000 |
|
1.9924 |
-0.2570 |
0.0342 |
| H6 |
-0.8201 |
-1.4684 |
0.0000 |
|
0.7720 |
-1.4942 |
0.0146 |
| H7 |
1.8833 |
0.8222 |
0.0000 |
|
-1.8554 |
0.8828 |
-0.0325 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3774 |
1.2805 |
1.0935 |
2.0910 |
2.0569 |
1.9262 |
| N2 |
1.3774 |
| 2.3231 |
2.0606 |
1.0038 |
1.0073 |
3.2023 |
| N3 |
1.2805 |
2.3231 |
| 2.1139 |
3.2315 |
2.5392 |
1.0242 |
| H4 |
1.0935 |
2.0606 |
2.1139 |
| 2.3341 |
2.9616 |
2.3178 |
| H5 |
2.0910 |
1.0038 |
3.2315 |
2.3341 |
| 1.7379 |
4.0136 |
| H6 |
2.0569 |
1.0073 |
2.5392 |
2.9616 |
1.7379 |
| 3.5434 |
| H7 |
1.9262 |
3.2023 |
1.0242 |
2.3178 |
4.0136 |
3.5434 |
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Maximum atom distance is 4.0136Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
121.816 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
122.049 |
|
C1 |
N2 |
H6 |
118.377 |
|
C1 |
N3 |
H7 |
112.921 |
|
N2 |
C1 |
H4 |
112.507 |
|
N3 |
C1 |
H4 |
125.677 |
|
H5 |
N2 |
H6 |
119.574 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.