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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0642 |
0.2332 |
0.0000 |
|
0.7674 |
0.7733 |
0.0000 |
| N2 |
0.0000 |
1.0491 |
0.0000 |
|
-0.5692 |
0.8813 |
0.0000 |
| N3 |
-1.1139 |
0.3027 |
0.0000 |
|
-1.1000 |
-0.3501 |
0.0000 |
| N4 |
-0.7194 |
-0.9204 |
0.0000 |
|
-0.1049 |
-1.1634 |
0.0000 |
| N5 |
0.6308 |
-1.0044 |
0.0000 |
|
1.0748 |
-0.5015 |
0.0000 |
| H6 |
2.0919 |
0.5574 |
0.0000 |
|
1.4548 |
1.6033 |
0.0000 |
| H7 |
-0.0591 |
2.0543 |
0.0000 |
|
-1.1642 |
1.6936 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3410 |
2.1792 |
2.1241 |
1.3113 |
1.0777 |
2.1396 |
| N2 |
1.3410 |
|
1.3409 |
2.0968 |
2.1482 |
2.1489 |
1.0069 |
| N3 |
2.1792 |
1.3409 |
|
1.2852 |
2.1800 |
3.2160 |
2.0447 |
| N4 |
2.1241 |
2.0968 |
1.2852 |
|
1.3527 |
3.1761 |
3.0471 |
| N5 |
1.3113 |
2.1482 |
2.1800 |
1.3527 |
| 2.1388 |
3.1355 |
| H6 |
1.0777 |
2.1489 |
3.2160 |
3.1761 |
2.1388 |
| 2.6206 |
| H7 |
2.1396 |
1.0069 |
2.0447 |
3.0471 |
3.1355 |
2.6206 |
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Maximum atom distance is 3.2160Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.697 |
|
C1 |
N5 |
N4 |
105.737 |
|
N2 |
C1 |
N5 |
108.179 |
|
N2 |
N3 |
N4 |
105.945 |
|
N3 |
N4 |
N5 |
111.442 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.846 |
|
N2 |
C1 |
H6 |
125.013 |
|
N3 |
N2 |
H7 |
120.458 |
|
N5 |
C1 |
H6 |
126.808 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.