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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
B3PW91/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1227 |
0.3913 |
-0.0016 |
|
0.0210 |
-0.4095 |
-0.0016 |
| N2 |
1.1345 |
-0.1475 |
-0.0683 |
|
-1.0616 |
0.4264 |
-0.0683 |
| N3 |
-1.1703 |
-0.3321 |
0.0148 |
|
1.2162 |
0.0291 |
0.0148 |
| H4 |
-0.1077 |
1.4899 |
-0.0083 |
|
-0.2681 |
-1.4695 |
-0.0083 |
| H5 |
1.9022 |
0.4026 |
0.2761 |
|
-1.9425 |
0.0856 |
0.2761 |
| H6 |
1.1915 |
-1.1379 |
0.1156 |
|
-0.8692 |
1.3996 |
0.1156 |
| H7 |
-1.9994 |
0.2555 |
0.0007 |
|
1.8720 |
-0.7472 |
0.0007 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3695 |
1.2732 |
1.0987 |
2.0440 |
2.0197 |
1.8815 |
| N2 |
1.3695 |
| 2.3137 |
2.0561 |
1.0053 |
1.0089 |
3.1605 |
| N3 |
1.2732 |
2.3137 |
| 2.1094 |
3.1699 |
2.4975 |
1.0163 |
| H4 |
1.0987 |
2.0561 |
2.1094 |
| 2.3028 |
2.9340 |
2.2588 |
| H5 |
2.0440 |
1.0053 |
3.1699 |
2.3028 |
| 1.7042 |
3.9141 |
| H6 |
2.0197 |
1.0089 |
2.4975 |
2.9340 |
1.7042 |
| 3.4837 |
| H7 |
1.8815 |
3.1605 |
1.0163 |
2.2588 |
3.9141 |
3.4837 |
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Maximum atom distance is 3.9141Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
122.171 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
117.973 |
|
C1 |
N2 |
H6 |
115.413 |
|
C1 |
N3 |
H7 |
110.027 |
|
N2 |
C1 |
H4 |
112.365 |
|
N3 |
C1 |
H4 |
125.415 |
|
H5 |
N2 |
H6 |
115.572 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.