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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
B3LYPultrafine/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0690 |
0.2360 |
0.0000 |
|
0.8418 |
0.6998 |
0.0000 |
| N2 |
0.0000 |
1.0562 |
0.0000 |
|
-0.4842 |
0.9386 |
0.0000 |
| N3 |
-1.1234 |
0.3010 |
0.0000 |
|
-1.1364 |
-0.2475 |
0.0000 |
| N4 |
-0.7237 |
-0.9273 |
0.0000 |
|
-0.2180 |
-1.1559 |
0.0000 |
| N5 |
0.6398 |
-1.0076 |
0.0000 |
|
1.0305 |
-0.6021 |
0.0000 |
| H6 |
2.0972 |
0.5636 |
0.0000 |
|
1.6054 |
1.4623 |
0.0000 |
| H7 |
-0.0608 |
2.0640 |
0.0000 |
|
-1.0003 |
1.8065 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3474 |
2.1933 |
2.1371 |
1.3156 |
1.0791 |
2.1489 |
| N2 |
1.3474 |
|
1.3536 |
2.1114 |
2.1606 |
2.1543 |
1.0097 |
| N3 |
2.1933 |
1.3536 |
|
1.2917 |
2.1957 |
3.2312 |
2.0584 |
| N4 |
2.1371 |
2.1114 |
1.2917 |
|
1.3658 |
3.1906 |
3.0639 |
| N5 |
1.3156 |
2.1606 |
2.1957 |
1.3658 |
| 2.1430 |
3.1505 |
| H6 |
1.0791 |
2.1543 |
3.2312 |
3.1906 |
2.1430 |
| 2.6283 |
| H7 |
2.1489 |
1.0097 |
2.0584 |
3.0639 |
3.1505 |
2.6283 |
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Maximum atom distance is 3.2312Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.596 |
|
C1 |
N5 |
N4 |
105.672 |
|
N2 |
C1 |
N5 |
108.455 |
|
N2 |
N3 |
N4 |
105.884 |
|
N3 |
N4 |
N5 |
111.394 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.946 |
|
N2 |
C1 |
H6 |
124.833 |
|
N3 |
N2 |
H7 |
120.459 |
|
N5 |
C1 |
H6 |
126.713 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.