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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 CH2N4 (1H-Tetrazole)
1A' CS
1910171554
InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5) INChIKey=KJUGUADJHNHALS-UHFFFAOYSA-N
B3LYPultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0648 |
0.2347 |
0.0000 |
|
0.8656 |
0.6631 |
0.0000 |
| N2 |
0.0000 |
1.0525 |
0.0000 |
|
-0.4452 |
0.9537 |
0.0000 |
| N3 |
-1.1174 |
0.2987 |
0.0000 |
|
-1.1389 |
-0.2020 |
0.0000 |
| N4 |
-0.7228 |
-0.9231 |
0.0000 |
|
-0.2645 |
-1.1422 |
0.0000 |
| N5 |
0.6376 |
-1.0031 |
0.0000 |
|
1.0021 |
-0.6393 |
0.0000 |
| H6 |
2.0896 |
0.5601 |
0.0000 |
|
1.6566 |
1.3914 |
0.0000 |
| H7 |
-0.0601 |
2.0570 |
0.0000 |
|
-0.9246 |
1.8385 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3426 |
2.1832 |
2.1298 |
1.3094 |
1.0753 |
2.1415 |
| N2 |
1.3426 |
|
1.3480 |
2.1037 |
2.1523 |
2.1469 |
1.0062 |
| N3 |
2.1832 |
1.3480 |
|
1.2839 |
2.1851 |
3.2177 |
2.0517 |
| N4 |
2.1298 |
2.1037 |
1.2839 |
|
1.3628 |
3.1796 |
3.0529 |
| N5 |
1.3094 |
2.1523 |
2.1851 |
1.3628 |
| 2.1336 |
3.1386 |
| H6 |
1.0753 |
2.1469 |
3.2177 |
3.1796 |
2.1336 |
| 2.6196 |
| H7 |
2.1415 |
1.0062 |
2.0517 |
3.0529 |
3.1386 |
2.6196 |
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Maximum atom distance is 3.2177Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.468 |
|
C1 |
N5 |
N4 |
105.675 |
|
N2 |
C1 |
N5 |
108.487 |
|
N2 |
N3 |
N4 |
106.105 |
|
N3 |
N4 |
N5 |
111.266 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.954 |
|
N2 |
C1 |
H6 |
124.856 |
|
N3 |
N2 |
H7 |
120.579 |
|
N5 |
C1 |
H6 |
126.657 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.