|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NHCHNH2 (aminomethanimine)
1A C1
1910171554
InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3) INChIKey=PNKUSGQVOMIXLU-UHFFFAOYSA-N
B3LYP/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 |
-0.0003 |
| N2 |
-1.0391 |
-0.4789 |
0.0000 |
|
1.0230 |
-0.5121 |
0.0169 |
| N3 |
1.2238 |
0.0314 |
0.0000 |
|
-1.2220 |
0.0708 |
-0.0196 |
| H4 |
-0.3579 |
1.4551 |
0.0000 |
|
0.4045 |
1.4429 |
0.0047 |
| H5 |
-2.0037 |
-0.1814 |
0.0000 |
|
1.9966 |
-0.2458 |
0.0321 |
| H6 |
-0.8194 |
-1.4683 |
0.0000 |
|
0.7716 |
-1.4939 |
0.0141 |
| H7 |
1.8878 |
0.8190 |
0.0000 |
|
-1.8602 |
0.8794 |
-0.0307 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3726 |
1.2834 |
1.0972 |
2.0914 |
2.0565 |
1.9299 |
| N2 |
1.3726 |
| 2.3198 |
2.0505 |
1.0094 |
1.0135 |
3.2017 |
| N3 |
1.2834 |
2.3198 |
| 2.1281 |
3.2345 |
2.5346 |
1.0301 |
| H4 |
1.0972 |
2.0505 |
2.1281 |
| 2.3210 |
2.9596 |
2.3340 |
| H5 |
2.0914 |
1.0094 |
3.2345 |
2.3210 |
| 1.7489 |
4.0180 |
| H6 |
2.0565 |
1.0135 |
2.5346 |
2.9596 |
1.7489 |
| 3.5441 |
| H7 |
1.9299 |
3.2017 |
1.0301 |
2.3340 |
4.0180 |
3.5441 |
|
Maximum atom distance is 4.0180Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
121.681 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
122.066 |
|
C1 |
N2 |
H6 |
118.276 |
|
C1 |
N3 |
H7 |
112.606 |
|
N2 |
C1 |
H4 |
111.759 |
|
N3 |
C1 |
H4 |
126.560 |
|
H5 |
N2 |
H6 |
119.659 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.