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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
TPSSh/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1214 |
0.4183 |
-0.0022 |
|
0.1319 |
0.4151 |
-0.0007 |
| N2 |
1.1473 |
-0.1712 |
-0.0143 |
|
-1.1512 |
-0.1421 |
-0.0196 |
| N3 |
-1.1599 |
-0.3290 |
0.0110 |
|
1.1512 |
-0.3582 |
0.0151 |
| H4 |
-0.1569 |
1.4821 |
0.0142 |
|
0.1942 |
1.4776 |
0.0184 |
| H5 |
1.8976 |
0.4802 |
0.0489 |
|
-1.8851 |
0.5279 |
0.0420 |
| H6 |
1.0910 |
-1.1676 |
0.0188 |
|
-1.1202 |
-1.1397 |
0.0114 |
| H7 |
-2.0152 |
0.1968 |
-0.0454 |
|
2.0197 |
0.1458 |
-0.0363 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3989 |
1.2795 |
1.0645 |
2.0206 |
1.9963 |
1.9072 |
| N2 |
1.3989 |
| 2.3127 |
2.1060 |
0.9957 |
0.9986 |
3.1839 |
| N3 |
1.2795 |
2.3127 |
| 2.0703 |
3.1630 |
2.4021 |
1.0055 |
| H4 |
1.0645 |
2.1060 |
2.0703 |
| 2.2860 |
2.9289 |
2.2603 |
| H5 |
2.0206 |
0.9957 |
3.1630 |
2.2860 |
| 1.8349 |
3.9242 |
| H6 |
1.9963 |
0.9986 |
2.4021 |
2.9289 |
1.8349 |
| 3.3932 |
| H7 |
1.9072 |
3.1839 |
1.0055 |
2.2603 |
3.9242 |
3.3932 |
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Maximum atom distance is 3.9242Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
119.344 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
114.028 |
|
C1 |
N2 |
H6 |
111.659 |
|
C1 |
N3 |
H7 |
112.610 |
|
N2 |
C1 |
H4 |
116.839 |
|
N3 |
C1 |
H4 |
123.806 |
|
H5 |
N2 |
H6 |
133.884 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.