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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/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0498 |
0.2249 |
0.0000 |
|
-0.9787 |
-0.4412 |
0.0000 |
| N2 |
0.0000 |
1.0364 |
0.0000 |
|
0.2186 |
-1.0131 |
0.0000 |
| N3 |
-1.0921 |
0.2902 |
0.0000 |
|
1.1287 |
-0.0534 |
0.0000 |
| N4 |
-0.7161 |
-0.8985 |
0.0000 |
|
0.5106 |
1.0293 |
0.0000 |
| N5 |
0.6212 |
-0.9874 |
0.0000 |
|
-0.8154 |
0.8342 |
0.0000 |
| H6 |
2.0683 |
0.5415 |
0.0000 |
|
-1.9076 |
-0.9655 |
0.0000 |
| H7 |
-0.0575 |
2.0248 |
0.0000 |
|
0.4832 |
-1.9672 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3268 |
2.1428 |
2.0929 |
1.2858 |
1.0667 |
2.1133 |
| N2 |
1.3268 |
|
1.3226 |
2.0632 |
2.1170 |
2.1267 |
0.9901 |
| N3 |
2.1428 |
1.3226 |
|
1.2467 |
2.1371 |
3.1704 |
2.0197 |
| N4 |
2.0929 |
2.0632 |
1.2467 |
|
1.3402 |
3.1348 |
2.9966 |
| N5 |
1.2858 |
2.1170 |
2.1371 |
1.3402 |
| 2.1052 |
3.0877 |
| H6 |
1.0667 |
2.1267 |
3.1704 |
3.1348 |
2.1052 |
| 2.5921 |
| H7 |
2.1133 |
0.9901 |
2.0197 |
2.9966 |
3.0877 |
2.5921 |
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Maximum atom distance is 3.1704Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
107.950 |
|
C1 |
N5 |
N4 |
105.669 |
|
N2 |
C1 |
N5 |
108.235 |
|
N2 |
N3 |
N4 |
106.795 |
|
N3 |
N4 |
N5 |
111.351 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.033 |
|
N2 |
C1 |
H6 |
125.024 |
|
N3 |
N2 |
H7 |
121.017 |
|
N5 |
C1 |
H6 |
126.742 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.