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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
MP2=FULL/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4263 |
0.0000 |
|
0.0130 |
0.4261 |
0.0002 |
| N2 |
-1.0557 |
-0.4635 |
0.0000 |
|
1.0411 |
-0.4954 |
0.0047 |
| N3 |
1.2365 |
0.0059 |
0.0000 |
|
-1.2358 |
0.0436 |
-0.0058 |
| H4 |
-0.3147 |
1.4781 |
0.0000 |
|
0.3596 |
1.4679 |
0.0022 |
| H5 |
-2.0140 |
-0.1568 |
0.0000 |
|
2.0083 |
-0.2181 |
0.0094 |
| H6 |
-0.8518 |
-1.4531 |
0.0000 |
|
0.8072 |
-1.4783 |
0.0033 |
| H7 |
1.9146 |
0.7772 |
0.0000 |
|
-1.8901 |
0.8351 |
-0.0086 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3806 |
1.3060 |
1.0979 |
2.0967 |
2.0634 |
1.9465 |
| N2 |
1.3806 |
| 2.3398 |
2.0782 |
1.0062 |
1.0104 |
3.2190 |
| N3 |
1.3060 |
2.3398 |
| 2.1386 |
3.2546 |
2.5475 |
1.0270 |
| H4 |
1.0979 |
2.0782 |
2.1386 |
| 2.3581 |
2.9800 |
2.3370 |
| H5 |
2.0967 |
1.0062 |
3.2546 |
2.3581 |
| 1.7410 |
4.0381 |
| H6 |
2.0634 |
1.0104 |
2.5475 |
2.9800 |
1.7410 |
| 3.5535 |
| H7 |
1.9465 |
3.2190 |
1.0270 |
2.3370 |
4.0381 |
3.5535 |
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Maximum atom distance is 4.0381Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
121.099 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
122.130 |
|
C1 |
N2 |
H6 |
118.485 |
|
C1 |
N3 |
H7 |
112.547 |
|
N2 |
C1 |
H4 |
113.468 |
|
N3 |
C1 |
H4 |
125.433 |
|
H5 |
N2 |
H6 |
119.384 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.