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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/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1194 |
0.3996 |
0.0001 |
|
0.1324 |
0.3955 |
0.0017 |
| N2 |
1.1383 |
-0.1496 |
-0.0711 |
|
-1.1413 |
-0.1124 |
-0.0900 |
| N3 |
-1.1744 |
-0.3355 |
0.0147 |
|
1.1624 |
-0.3737 |
0.0348 |
| H4 |
-0.1168 |
1.4902 |
-0.0113 |
|
0.1657 |
1.4856 |
-0.0110 |
| H5 |
1.9056 |
0.3941 |
0.2859 |
|
-1.8962 |
0.4567 |
0.2535 |
| H6 |
1.1828 |
-1.1399 |
0.1193 |
|
-1.2213 |
-1.1003 |
0.1008 |
| H7 |
-2.0025 |
0.2538 |
-0.0001 |
|
2.0095 |
0.1881 |
0.0332 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3743 |
1.2859 |
1.0907 |
2.0451 |
2.0199 |
1.8887 |
| N2 |
1.3743 |
| 2.3218 |
2.0660 |
1.0059 |
1.0094 |
3.1674 |
| N3 |
1.2859 |
2.3218 |
| 2.1101 |
3.1769 |
2.4929 |
1.0164 |
| H4 |
1.0907 |
2.0660 |
2.1101 |
| 2.3195 |
2.9366 |
2.2550 |
| H5 |
2.0451 |
1.0059 |
3.1769 |
2.3195 |
| 1.7039 |
3.9211 |
| H6 |
2.0199 |
1.0094 |
2.4929 |
2.9366 |
1.7039 |
| 3.4789 |
| H7 |
1.8887 |
3.1674 |
1.0164 |
2.2550 |
3.9211 |
3.4789 |
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Maximum atom distance is 3.9211Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
121.533 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
117.625 |
|
C1 |
N2 |
H6 |
114.999 |
|
C1 |
N3 |
H7 |
109.684 |
|
N2 |
C1 |
H4 |
113.385 |
|
N3 |
C1 |
H4 |
125.006 |
|
H5 |
N2 |
H6 |
115.452 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.