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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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Geometry for NHCHNH2 (aminomethanimine)
1A C1
1910171554
InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3) INChIKey=PNKUSGQVOMIXLU-UHFFFAOYSA-N
mPW1PW91/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4162 |
0.0000 |
|
0.0134 |
0.4160 |
-0.0002 |
| N2 |
-1.0370 |
-0.4737 |
0.0000 |
|
1.0212 |
-0.5068 |
0.0154 |
| N3 |
1.2202 |
0.0274 |
0.0000 |
|
-1.2186 |
0.0666 |
-0.0178 |
| H4 |
-0.3509 |
1.4545 |
0.0000 |
|
0.3975 |
1.4424 |
0.0044 |
| H5 |
-1.9989 |
-0.1756 |
0.0000 |
|
1.9920 |
-0.2398 |
0.0293 |
| H6 |
-0.8183 |
-1.4610 |
0.0000 |
|
0.7707 |
-1.4865 |
0.0127 |
| H7 |
1.8858 |
0.8092 |
0.0000 |
|
-1.8585 |
0.8694 |
-0.0279 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3665 |
1.2807 |
1.0959 |
2.0846 |
2.0478 |
1.9263 |
| N2 |
1.3665 |
| 2.3122 |
2.0466 |
1.0070 |
1.0112 |
3.1920 |
| N3 |
1.2807 |
2.3122 |
| 2.1225 |
3.2255 |
2.5240 |
1.0267 |
| H4 |
1.0959 |
2.0466 |
2.1225 |
| 2.3179 |
2.9526 |
2.3279 |
| H5 |
2.0846 |
1.0070 |
3.2255 |
2.3179 |
| 1.7453 |
4.0075 |
| H6 |
2.0478 |
1.0112 |
2.5240 |
2.9526 |
1.7453 |
| 3.5306 |
| H7 |
1.9263 |
3.1920 |
1.0267 |
2.3279 |
4.0075 |
3.5306 |
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Maximum atom distance is 4.0075Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
121.690 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
122.146 |
|
C1 |
N2 |
H6 |
118.139 |
|
C1 |
N3 |
H7 |
112.729 |
|
N2 |
C1 |
H4 |
111.958 |
|
N3 |
C1 |
H4 |
126.352 |
|
H5 |
N2 |
H6 |
119.715 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.