|
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
MP2=FULL/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1210 |
0.4066 |
-0.0016 |
|
0.1341 |
0.4025 |
-0.0000 |
| N2 |
1.1415 |
-0.1552 |
-0.0213 |
|
-1.1454 |
-0.1181 |
-0.0404 |
| N3 |
-1.1873 |
-0.3328 |
0.0069 |
|
1.1756 |
-0.3712 |
0.0274 |
| H4 |
-0.0900 |
1.5020 |
-0.0070 |
|
0.1389 |
1.4982 |
-0.0073 |
| H5 |
1.9729 |
0.4032 |
0.0948 |
|
-1.9600 |
0.4672 |
0.0608 |
| H6 |
1.2106 |
-1.1640 |
0.0260 |
|
-1.2481 |
-1.1240 |
0.0069 |
| H7 |
-2.0470 |
0.2353 |
-0.0033 |
|
2.0533 |
0.1687 |
0.0311 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3820 |
1.2977 |
1.0958 |
2.0960 |
2.0593 |
1.9336 |
| N2 |
1.3820 |
| 2.3358 |
2.0647 |
1.0082 |
1.0122 |
3.2123 |
| N3 |
1.2977 |
2.3358 |
| 2.1380 |
3.2460 |
2.5380 |
1.0304 |
| H4 |
1.0958 |
2.0647 |
2.1380 |
| 2.3395 |
2.9665 |
2.3311 |
| H5 |
2.0960 |
1.0082 |
3.2460 |
2.3395 |
| 1.7440 |
4.0245 |
| H6 |
2.0593 |
1.0122 |
2.5380 |
2.9665 |
1.7440 |
| 3.5455 |
| H7 |
1.9336 |
3.2123 |
1.0304 |
2.3311 |
4.0245 |
3.5455 |
|
Maximum atom distance is 4.0245Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
121.272 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
121.768 |
|
C1 |
N2 |
H6 |
117.832 |
|
C1 |
N3 |
H7 |
111.796 |
|
N2 |
C1 |
H4 |
112.364 |
|
N3 |
C1 |
H4 |
126.359 |
|
H5 |
N2 |
H6 |
119.358 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.