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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
CCSD(T)=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0625 |
0.2348 |
0.0000 |
|
0.7380 |
0.7996 |
0.0000 |
| N2 |
0.0000 |
1.0530 |
0.0000 |
|
-0.6015 |
0.8643 |
0.0000 |
| N3 |
-1.1175 |
0.3024 |
0.0000 |
|
-1.0900 |
-0.3901 |
0.0000 |
| N4 |
-0.7224 |
-0.9239 |
0.0000 |
|
-0.0652 |
-1.1710 |
0.0000 |
| N5 |
0.6401 |
-1.0063 |
0.0000 |
|
1.1002 |
-0.4603 |
0.0000 |
| H6 |
2.0820 |
0.5613 |
0.0000 |
|
1.3882 |
1.6500 |
0.0000 |
| H7 |
-0.0588 |
2.0540 |
0.0000 |
|
-1.2216 |
1.6523 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3411 |
2.1811 |
2.1281 |
1.3110 |
1.0705 |
2.1371 |
| N2 |
1.3411 |
|
1.3461 |
2.1048 |
2.1564 |
2.1392 |
1.0028 |
| N3 |
2.1811 |
1.3461 |
|
1.2884 |
2.1913 |
3.2099 |
2.0466 |
| N4 |
2.1281 |
2.1048 |
1.2884 |
|
1.3650 |
3.1734 |
3.0510 |
| N5 |
1.3110 |
2.1564 |
2.1913 |
1.3650 |
| 2.1299 |
3.1391 |
| H6 |
1.0705 |
2.1392 |
3.2099 |
3.1734 |
2.1299 |
| 2.6098 |
| H7 |
2.1371 |
1.0028 |
2.0466 |
3.0510 |
3.1391 |
2.6098 |
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Maximum atom distance is 3.2099Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.517 |
|
C1 |
N5 |
N4 |
105.339 |
|
N2 |
C1 |
N5 |
108.800 |
|
N2 |
N3 |
N4 |
106.031 |
|
N3 |
N4 |
N5 |
111.314 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.960 |
|
N2 |
C1 |
H6 |
124.639 |
|
N3 |
N2 |
H7 |
120.523 |
|
N5 |
C1 |
H6 |
126.561 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.