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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0749 |
0.2384 |
0.0000 |
|
-0.9820 |
-0.4979 |
0.0000 |
| N2 |
0.0000 |
1.0613 |
0.0000 |
|
0.2636 |
-1.0280 |
0.0000 |
| N3 |
-1.1322 |
0.3064 |
0.0000 |
|
1.1728 |
-0.0156 |
0.0000 |
| N4 |
-0.7260 |
-0.9343 |
0.0000 |
|
0.4712 |
1.0854 |
0.0000 |
| N5 |
0.6443 |
-1.0162 |
0.0000 |
|
-0.8765 |
0.8243 |
0.0000 |
| H6 |
2.1107 |
0.5709 |
0.0000 |
|
-1.9027 |
-1.0773 |
0.0000 |
| H7 |
-0.0623 |
2.0785 |
0.0000 |
|
0.5767 |
-1.9978 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3537 |
2.2081 |
2.1491 |
1.3265 |
1.0879 |
2.1631 |
| N2 |
1.3537 |
|
1.3608 |
2.1236 |
2.1751 |
2.1669 |
1.0191 |
| N3 |
2.2081 |
1.3608 |
|
1.3055 |
2.2147 |
3.2536 |
2.0700 |
| N4 |
2.1491 |
2.1236 |
1.3055 |
|
1.3727 |
3.2113 |
3.0850 |
| N5 |
1.3265 |
2.1751 |
2.2147 |
1.3727 |
| 2.1609 |
3.1743 |
| H6 |
1.0879 |
2.1669 |
3.2536 |
3.2113 |
2.1609 |
| 2.6447 |
| H7 |
2.1631 |
1.0191 |
2.0700 |
3.0850 |
3.1743 |
2.6447 |
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Maximum atom distance is 3.2536Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.871 |
|
C1 |
N5 |
N4 |
105.525 |
|
N2 |
C1 |
N5 |
108.492 |
|
N2 |
N3 |
N4 |
105.565 |
|
N3 |
N4 |
N5 |
111.547 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.944 |
|
N2 |
C1 |
H6 |
124.764 |
|
N3 |
N2 |
H7 |
120.185 |
|
N5 |
C1 |
H6 |
126.743 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.