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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
B3LYP/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0661 |
0.2328 |
0.0000 |
|
0.8827 |
0.6415 |
0.0000 |
| N2 |
0.0000 |
1.0527 |
0.0000 |
|
-0.4230 |
0.9640 |
0.0000 |
| N3 |
-1.1122 |
0.2966 |
0.0000 |
|
-1.1377 |
-0.1753 |
0.0000 |
| N4 |
-0.7249 |
-0.9203 |
0.0000 |
|
-0.2940 |
-1.1340 |
0.0000 |
| N5 |
0.6332 |
-1.0017 |
0.0000 |
|
0.9824 |
-0.6629 |
0.0000 |
| H6 |
2.0919 |
0.5559 |
0.0000 |
|
1.6922 |
1.3497 |
0.0000 |
| H7 |
-0.0614 |
2.0568 |
0.0000 |
|
-0.8827 |
1.8588 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3449 |
2.1793 |
2.1300 |
1.3082 |
1.0755 |
2.1444 |
| N2 |
1.3449 |
|
1.3449 |
2.1019 |
2.1498 |
2.1501 |
1.0060 |
| N3 |
2.1793 |
1.3449 |
|
1.2770 |
2.1754 |
3.2146 |
2.0500 |
| N4 |
2.1300 |
2.1019 |
1.2770 |
|
1.3605 |
3.1802 |
3.0501 |
| N5 |
1.3082 |
2.1498 |
2.1754 |
1.3605 |
| 2.1340 |
3.1364 |
| H6 |
1.0755 |
2.1501 |
3.2146 |
3.1802 |
2.1340 |
| 2.6248 |
| H7 |
2.1444 |
1.0060 |
2.0500 |
3.0501 |
3.1364 |
2.6248 |
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Maximum atom distance is 3.2146Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.228 |
|
C1 |
N5 |
N4 |
105.892 |
|
N2 |
C1 |
N5 |
108.240 |
|
N2 |
N3 |
N4 |
106.551 |
|
N3 |
N4 |
N5 |
111.090 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.064 |
|
N2 |
C1 |
H6 |
124.949 |
|
N3 |
N2 |
H7 |
120.708 |
|
N5 |
C1 |
H6 |
126.811 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.