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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
BLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4241 |
0.0000 |
|
0.0136 |
0.4238 |
-0.0004 |
| N2 |
-1.0469 |
-0.4811 |
0.0000 |
|
1.0308 |
-0.5144 |
0.0169 |
| N3 |
1.2350 |
0.0265 |
0.0000 |
|
-1.2334 |
0.0660 |
-0.0195 |
| H4 |
-0.3696 |
1.4670 |
0.0000 |
|
0.4162 |
1.4544 |
0.0046 |
| H5 |
-2.0194 |
-0.1803 |
0.0000 |
|
2.0123 |
-0.2447 |
0.0319 |
| H6 |
-0.8253 |
-1.4791 |
0.0000 |
|
0.7775 |
-1.5047 |
0.0142 |
| H7 |
1.8971 |
0.8306 |
0.0000 |
|
-1.8694 |
0.8908 |
-0.0306 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3839 |
1.2974 |
1.1065 |
2.1078 |
2.0744 |
1.9402 |
| N2 |
1.3839 |
| 2.3376 |
2.0625 |
1.0180 |
1.0223 |
3.2230 |
| N3 |
1.2974 |
2.3376 |
| 2.1563 |
3.2609 |
2.5518 |
1.0416 |
| H4 |
1.1065 |
2.0625 |
2.1563 |
| 2.3314 |
2.9811 |
2.3543 |
| H5 |
2.1078 |
1.0180 |
3.2609 |
2.3314 |
| 1.7643 |
4.0448 |
| H6 |
2.0744 |
1.0223 |
2.5518 |
2.9811 |
1.7643 |
| 3.5702 |
| H7 |
1.9402 |
3.2230 |
1.0416 |
2.3543 |
4.0448 |
3.5702 |
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Maximum atom distance is 4.0448Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
121.307 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
121.961 |
|
C1 |
N2 |
H6 |
118.332 |
|
C1 |
N3 |
H7 |
111.627 |
|
N2 |
C1 |
H4 |
111.338 |
|
N3 |
C1 |
H4 |
127.355 |
|
H5 |
N2 |
H6 |
119.707 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.