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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
MP2=FULL/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1207 |
0.3936 |
-0.0021 |
|
0.1339 |
0.3893 |
-0.0002 |
| N2 |
1.1319 |
-0.1476 |
-0.0689 |
|
-1.1347 |
-0.1096 |
-0.0906 |
| N3 |
-1.1668 |
-0.3332 |
0.0144 |
|
1.1544 |
-0.3722 |
0.0372 |
| H4 |
-0.1165 |
1.4794 |
-0.0085 |
|
0.1664 |
1.4746 |
-0.0077 |
| H5 |
1.8935 |
0.3999 |
0.2807 |
|
-1.8841 |
0.4638 |
0.2438 |
| H6 |
1.1798 |
-1.1337 |
0.1177 |
|
-1.2193 |
-1.0931 |
0.0961 |
| H7 |
-1.9879 |
0.2583 |
0.0045 |
|
1.9951 |
0.1913 |
0.0425 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3662 |
1.2738 |
1.0858 |
2.0341 |
2.0095 |
1.8721 |
| N2 |
1.3662 |
| 2.3076 |
2.0516 |
1.0011 |
1.0047 |
3.1470 |
| N3 |
1.2738 |
2.3076 |
| 2.0950 |
3.1581 |
2.4815 |
1.0121 |
| H4 |
1.0858 |
2.0516 |
2.0950 |
| 2.2998 |
2.9196 |
2.2346 |
| H5 |
2.0341 |
1.0011 |
3.1581 |
2.2998 |
| 1.6994 |
3.8939 |
| H6 |
2.0095 |
1.0047 |
2.4815 |
2.9196 |
1.6994 |
| 3.4619 |
| H7 |
1.8721 |
3.1470 |
1.0121 |
2.2346 |
3.8939 |
3.4619 |
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Maximum atom distance is 3.8939Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
121.836 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
117.635 |
|
C1 |
N2 |
H6 |
115.052 |
|
C1 |
N3 |
H7 |
109.432 |
|
N2 |
C1 |
H4 |
113.097 |
|
N3 |
C1 |
H4 |
125.018 |
|
H5 |
N2 |
H6 |
115.824 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.