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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/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0650 |
0.2303 |
0.0000 |
|
-1.0562 |
-0.2675 |
0.0000 |
| N2 |
0.0000 |
1.0526 |
0.0000 |
|
0.0370 |
-1.0520 |
0.0000 |
| N3 |
-1.1104 |
0.3011 |
0.0000 |
|
1.1203 |
-0.2619 |
0.0000 |
| N4 |
-0.7237 |
-0.9177 |
0.0000 |
|
0.6910 |
0.9426 |
0.0000 |
| N5 |
0.6301 |
-1.0068 |
0.0000 |
|
-0.6651 |
0.9840 |
0.0000 |
| H6 |
2.0984 |
0.5540 |
0.0000 |
|
-2.0776 |
-0.6274 |
0.0000 |
| H7 |
-0.0600 |
2.0598 |
0.0000 |
|
0.1324 |
-2.0564 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3455 |
2.1765 |
2.1253 |
1.3113 |
1.0829 |
2.1477 |
| N2 |
1.3455 |
|
1.3408 |
2.0991 |
2.1536 |
2.1568 |
1.0089 |
| N3 |
2.1765 |
1.3408 |
|
1.2787 |
2.1771 |
3.2187 |
2.0484 |
| N4 |
2.1253 |
2.0991 |
1.2787 |
|
1.3567 |
3.1828 |
3.0506 |
| N5 |
1.3113 |
2.1536 |
2.1771 |
1.3567 |
| 2.1429 |
3.1432 |
| H6 |
1.0829 |
2.1568 |
3.2187 |
3.1828 |
2.1429 |
| 2.6317 |
| H7 |
2.1477 |
1.0089 |
2.0484 |
3.0506 |
3.1432 |
2.6317 |
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Maximum atom distance is 3.2187Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.233 |
|
C1 |
N5 |
N4 |
105.606 |
|
N2 |
C1 |
N5 |
108.307 |
|
N2 |
N3 |
N4 |
106.489 |
|
N3 |
N4 |
N5 |
111.365 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.087 |
|
N2 |
C1 |
H6 |
124.930 |
|
N3 |
N2 |
H7 |
120.679 |
|
N5 |
C1 |
H6 |
126.763 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.