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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
B3LYP/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4232 |
0.0000 |
|
-0.1058 |
-0.4097 |
0.0000 |
| N2 |
-1.0538 |
-0.4691 |
0.0000 |
|
1.1377 |
0.1907 |
0.0000 |
| N3 |
1.2355 |
0.0160 |
0.0000 |
|
-1.2003 |
0.2934 |
0.0000 |
| H4 |
-0.3322 |
1.4715 |
0.0000 |
|
-0.0463 |
-1.5079 |
0.0000 |
| H5 |
-2.0126 |
-0.1581 |
0.0000 |
|
1.9882 |
-0.3503 |
0.0000 |
| H6 |
-0.8487 |
-1.4599 |
0.0000 |
|
1.1868 |
1.2013 |
0.0000 |
| H7 |
1.9218 |
0.7792 |
0.0000 |
|
-2.0556 |
-0.2738 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3809 |
1.3009 |
1.0998 |
2.0949 |
2.0655 |
1.9545 |
| N2 |
1.3809 |
| 2.3402 |
2.0705 |
1.0080 |
1.0117 |
3.2269 |
| N3 |
1.3009 |
2.3402 |
| 2.1392 |
3.2528 |
2.5539 |
1.0263 |
| H4 |
1.0998 |
2.0705 |
2.1392 |
| 2.3408 |
2.9766 |
2.3579 |
| H5 |
2.0949 |
1.0080 |
3.2528 |
2.3408 |
| 1.7463 |
4.0445 |
| H6 |
2.0655 |
1.0117 |
2.5539 |
2.9766 |
1.7463 |
| 3.5622 |
| H7 |
1.9545 |
3.2269 |
1.0263 |
2.3579 |
4.0445 |
3.5622 |
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Maximum atom distance is 4.0445Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
121.508 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
121.768 |
|
C1 |
N2 |
H6 |
118.558 |
|
C1 |
N3 |
H7 |
113.728 |
|
N2 |
C1 |
H4 |
112.674 |
|
N3 |
C1 |
H4 |
125.818 |
|
H5 |
N2 |
H6 |
119.673 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.