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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0487 |
0.2250 |
0.0000 |
|
0.9224 |
0.5472 |
0.0000 |
| N2 |
0.0000 |
1.0365 |
0.0000 |
|
-0.3301 |
0.9826 |
0.0000 |
| N3 |
-1.0911 |
0.2898 |
0.0000 |
|
-1.1265 |
-0.0728 |
0.0000 |
| N4 |
-0.7153 |
-0.8988 |
0.0000 |
|
-0.3918 |
-1.0798 |
0.0000 |
| N5 |
0.6206 |
-0.9869 |
0.0000 |
|
0.9026 |
-0.7379 |
0.0000 |
| H6 |
2.0671 |
0.5415 |
0.0000 |
|
1.7870 |
1.1716 |
0.0000 |
| H7 |
-0.0584 |
2.0245 |
0.0000 |
|
-0.7001 |
1.9004 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3260 |
2.1407 |
2.0916 |
1.2852 |
1.0665 |
2.1128 |
| N2 |
1.3260 |
|
1.3222 |
2.0633 |
2.1165 |
2.1255 |
0.9896 |
| N3 |
2.1407 |
1.3222 |
|
1.2466 |
2.1353 |
3.1681 |
2.0188 |
| N4 |
2.0916 |
2.0633 |
1.2466 |
|
1.3388 |
3.1331 |
2.9962 |
| N5 |
1.2852 |
2.1165 |
2.1353 |
1.3388 |
| 2.1044 |
3.0870 |
| H6 |
1.0665 |
2.1255 |
3.1681 |
3.1331 |
2.1044 |
| 2.5917 |
| H7 |
2.1128 |
0.9896 |
2.0188 |
2.9962 |
3.0870 |
2.5917 |
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Maximum atom distance is 3.1681Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
107.873 |
|
C1 |
N5 |
N4 |
105.684 |
|
N2 |
C1 |
N5 |
108.282 |
|
N2 |
N3 |
N4 |
106.848 |
|
N3 |
N4 |
N5 |
111.313 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.122 |
|
N2 |
C1 |
H6 |
124.993 |
|
N3 |
N2 |
H7 |
121.005 |
|
N5 |
C1 |
H6 |
126.724 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.