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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
HF/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1269 |
0.3820 |
-0.0032 |
|
0.0217 |
-0.4020 |
-0.0032 |
| N2 |
1.1290 |
-0.1430 |
-0.0614 |
|
-1.0513 |
0.4356 |
-0.0614 |
| N3 |
-1.1587 |
-0.3268 |
0.0123 |
|
1.2039 |
0.0098 |
0.0123 |
| H4 |
-0.1382 |
1.4653 |
-0.0054 |
|
-0.2530 |
-1.4499 |
-0.0054 |
| H5 |
1.8855 |
0.4170 |
0.2481 |
|
-1.9287 |
0.0948 |
0.2481 |
| H6 |
1.2088 |
-1.1183 |
0.1105 |
|
-0.8712 |
1.3974 |
0.1105 |
| H7 |
-1.9861 |
0.2326 |
0.0096 |
|
1.8546 |
-0.7480 |
0.0096 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3624 |
1.2520 |
1.0833 |
2.0283 |
2.0120 |
1.8653 |
| N2 |
1.3624 |
| 2.2963 |
2.0482 |
0.9908 |
0.9936 |
3.1385 |
| N3 |
1.2520 |
2.2963 |
| 2.0624 |
3.1426 |
2.4982 |
0.9988 |
| H4 |
1.0833 |
2.0482 |
2.0624 |
| 2.2931 |
2.9159 |
2.2214 |
| H5 |
2.0283 |
0.9908 |
3.1426 |
2.2931 |
| 1.6834 |
3.8833 |
| H6 |
2.0120 |
0.9936 |
2.4982 |
2.9159 |
1.6834 |
| 3.4702 |
| H7 |
1.8653 |
3.1385 |
0.9988 |
2.2214 |
3.8833 |
3.4702 |
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Maximum atom distance is 3.8833Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
122.822 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
118.207 |
|
C1 |
N2 |
H6 |
116.418 |
|
C1 |
N3 |
H7 |
111.443 |
|
N2 |
C1 |
H4 |
113.256 |
|
N3 |
C1 |
H4 |
123.892 |
|
H5 |
N2 |
H6 |
116.066 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.