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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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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
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0707 |
0.2374 |
0.0000 |
|
-0.6697 |
-0.8685 |
0.0000 |
| N2 |
0.0000 |
1.0582 |
0.0000 |
|
0.6782 |
-0.8123 |
0.0000 |
| N3 |
-1.1266 |
0.3037 |
0.0000 |
|
1.0594 |
0.4889 |
0.0000 |
| N4 |
-0.7251 |
-0.9305 |
0.0000 |
|
-0.0398 |
1.1790 |
0.0000 |
| N5 |
0.6419 |
-1.0119 |
0.0000 |
|
-1.1413 |
0.3653 |
0.0000 |
| H6 |
2.1033 |
0.5677 |
0.0000 |
|
-1.2506 |
-1.7838 |
0.0000 |
| H7 |
-0.0594 |
2.0714 |
0.0000 |
|
1.3732 |
-1.5519 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3491 |
2.1982 |
2.1421 |
1.3208 |
1.0841 |
2.1542 |
| N2 |
1.3491 |
|
1.3559 |
2.1168 |
2.1673 |
2.1597 |
1.0149 |
| N3 |
2.1982 |
1.3559 |
|
1.2978 |
2.2042 |
3.2406 |
2.0649 |
| N4 |
2.1421 |
2.1168 |
1.2978 |
|
1.3695 |
3.2006 |
3.0748 |
| N5 |
1.3208 |
2.1673 |
2.2042 |
1.3695 |
| 2.1519 |
3.1620 |
| H6 |
1.0841 |
2.1597 |
3.2406 |
3.2006 |
2.1519 |
| 2.6340 |
| H7 |
2.1542 |
1.0149 |
2.0649 |
3.0748 |
3.1620 |
2.6340 |
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Maximum atom distance is 3.2406Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.713 |
|
C1 |
N5 |
N4 |
105.535 |
|
N2 |
C1 |
N5 |
108.533 |
|
N2 |
N3 |
N4 |
105.793 |
|
N3 |
N4 |
N5 |
111.427 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.829 |
|
N2 |
C1 |
H6 |
124.785 |
|
N3 |
N2 |
H7 |
120.459 |
|
N5 |
C1 |
H6 |
126.682 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.