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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
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0663 |
0.2322 |
0.0000 |
|
0.8157 |
0.7250 |
0.0000 |
| N2 |
0.0000 |
1.0534 |
0.0000 |
|
-0.5162 |
0.9183 |
0.0000 |
| N3 |
-1.1112 |
0.2981 |
0.0000 |
|
-1.1147 |
-0.2847 |
0.0000 |
| N4 |
-0.7244 |
-0.9203 |
0.0000 |
|
-0.1805 |
-1.1571 |
0.0000 |
| N5 |
0.6310 |
-1.0037 |
0.0000 |
|
1.0419 |
-0.5657 |
0.0000 |
| H6 |
2.0962 |
0.5541 |
0.0000 |
|
1.5557 |
1.5102 |
0.0000 |
| H7 |
-0.0620 |
2.0598 |
0.0000 |
|
-1.0634 |
1.7651 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3459 |
2.1785 |
2.1295 |
1.3103 |
1.0790 |
2.1478 |
| N2 |
1.3459 |
|
1.3436 |
2.1024 |
2.1517 |
2.1548 |
1.0083 |
| N3 |
2.1785 |
1.3436 |
|
1.2783 |
2.1749 |
3.2176 |
2.0504 |
| N4 |
2.1295 |
2.1024 |
1.2783 |
|
1.3579 |
3.1826 |
3.0527 |
| N5 |
1.3103 |
2.1517 |
2.1749 |
1.3579 |
| 2.1385 |
3.1409 |
| H6 |
1.0790 |
2.1548 |
3.2176 |
3.1826 |
2.1385 |
| 2.6315 |
| H7 |
2.1478 |
1.0083 |
2.0504 |
3.0527 |
3.1409 |
2.6315 |
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Maximum atom distance is 3.2176Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.195 |
|
C1 |
N5 |
N4 |
105.881 |
|
N2 |
C1 |
N5 |
108.196 |
|
N2 |
N3 |
N4 |
106.588 |
|
N3 |
N4 |
N5 |
111.139 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.128 |
|
N2 |
C1 |
H6 |
125.044 |
|
N3 |
N2 |
H7 |
120.676 |
|
N5 |
C1 |
H6 |
126.760 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.