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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
MP2=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0634 |
0.2348 |
0.0000 |
|
-0.5008 |
0.9670 |
0.0000 |
| N2 |
0.0000 |
1.0481 |
0.0000 |
|
0.8048 |
0.6714 |
0.0000 |
| N3 |
-1.1150 |
0.3160 |
0.0000 |
|
0.9569 |
-0.6538 |
0.0000 |
| N4 |
-0.7172 |
-0.9303 |
0.0000 |
|
-0.2550 |
-1.1467 |
0.0000 |
| N5 |
0.6312 |
-1.0082 |
0.0000 |
|
-1.1785 |
-0.1612 |
0.0000 |
| H6 |
2.0813 |
0.5613 |
0.0000 |
|
-0.9022 |
1.9578 |
0.0000 |
| H7 |
-0.0545 |
2.0511 |
0.0000 |
|
1.6100 |
1.2721 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3387 |
2.1799 |
2.1279 |
1.3161 |
1.0690 |
2.1327 |
| N2 |
1.3387 |
|
1.3339 |
2.1044 |
2.1510 |
2.1375 |
1.0045 |
| N3 |
2.1799 |
1.3339 |
|
1.3082 |
2.1915 |
3.2057 |
2.0336 |
| N4 |
2.1279 |
2.1044 |
1.3082 |
|
1.3506 |
3.1712 |
3.0542 |
| N5 |
1.3161 |
2.1510 |
2.1915 |
1.3506 |
| 2.1369 |
3.1352 |
| H6 |
1.0690 |
2.1375 |
3.2057 |
3.1712 |
2.1369 |
| 2.6041 |
| H7 |
2.1327 |
1.0045 |
2.0336 |
3.0542 |
3.1352 |
2.6041 |
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Maximum atom distance is 3.2057Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
109.303 |
|
C1 |
N5 |
N4 |
105.867 |
|
N2 |
C1 |
N5 |
108.234 |
|
N2 |
N3 |
N4 |
105.585 |
|
N3 |
N4 |
N5 |
111.011 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.518 |
|
N2 |
C1 |
H6 |
124.812 |
|
N3 |
N2 |
H7 |
120.180 |
|
N5 |
C1 |
H6 |
126.954 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.