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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
PBEPBE/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1162 |
0.4062 |
0.0000 |
|
0.0086 |
-0.4224 |
0.0000 |
| N2 |
1.1372 |
-0.1570 |
-0.0000 |
|
-1.0593 |
0.4423 |
-0.0000 |
| N3 |
-1.1875 |
-0.3310 |
-0.0000 |
|
1.2327 |
0.0166 |
-0.0000 |
| H4 |
-0.0854 |
1.5121 |
-0.0000 |
|
-0.3037 |
-1.4838 |
-0.0000 |
| H5 |
1.9775 |
0.4060 |
0.0000 |
|
-2.0156 |
0.1126 |
0.0000 |
| H6 |
1.2112 |
-1.1702 |
0.0001 |
|
-0.8720 |
1.4408 |
0.0001 |
| H7 |
-2.0532 |
0.2312 |
0.0002 |
|
1.9260 |
-0.7480 |
0.0002 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3741 |
1.3004 |
1.1064 |
2.0937 |
2.0608 |
1.9448 |
| N2 |
1.3741 |
| 2.3312 |
2.0690 |
1.0115 |
1.0159 |
3.2139 |
| N3 |
1.3004 |
2.3312 |
| 2.1475 |
3.2497 |
2.5413 |
1.0322 |
| H4 |
1.1064 |
2.0690 |
2.1475 |
| 2.3407 |
2.9793 |
2.3479 |
| H5 |
2.0937 |
1.0115 |
3.2497 |
2.3407 |
| 1.7527 |
4.0344 |
| H6 |
2.0608 |
1.0159 |
2.5413 |
2.9793 |
1.7527 |
| 3.5525 |
| H7 |
1.9448 |
3.2139 |
1.0322 |
2.3479 |
4.0344 |
3.5525 |
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Maximum atom distance is 4.0344Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
121.272 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
121.979 |
|
C1 |
N2 |
H6 |
118.375 |
|
C1 |
N3 |
H7 |
112.465 |
|
N2 |
C1 |
H4 |
112.603 |
|
N3 |
C1 |
H4 |
126.125 |
|
H5 |
N2 |
H6 |
119.646 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.