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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
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0763 |
0.2415 |
0.0000 |
|
-0.9746 |
-0.5165 |
0.0000 |
| N2 |
0.0000 |
1.0667 |
0.0000 |
|
0.2810 |
-1.0290 |
0.0000 |
| N3 |
-1.1383 |
0.3021 |
0.0000 |
|
1.1777 |
0.0085 |
0.0000 |
| N4 |
-0.7293 |
-0.9396 |
0.0000 |
|
0.4560 |
1.0986 |
0.0000 |
| N5 |
0.6534 |
-1.0160 |
0.0000 |
|
-0.8980 |
0.8080 |
0.0000 |
| H6 |
2.1064 |
0.5789 |
0.0000 |
|
-1.8795 |
-1.1133 |
0.0000 |
| H7 |
-0.0642 |
2.0806 |
0.0000 |
|
0.6101 |
-1.9902 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3562 |
2.2154 |
2.1576 |
1.3268 |
1.0840 |
2.1640 |
| N2 |
1.3562 |
|
1.3713 |
2.1348 |
2.1828 |
2.1621 |
1.0160 |
| N3 |
2.2154 |
1.3713 |
|
1.3074 |
2.2244 |
3.2565 |
2.0777 |
| N4 |
2.1576 |
2.1348 |
1.3074 |
|
1.3849 |
3.2167 |
3.0926 |
| N5 |
1.3268 |
2.1828 |
2.2244 |
1.3849 |
| 2.1575 |
3.1787 |
| H6 |
1.0840 |
2.1621 |
3.2565 |
3.2167 |
2.1575 |
| 2.6395 |
| H7 |
2.1640 |
1.0160 |
2.0777 |
3.0926 |
3.1787 |
2.6395 |
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Maximum atom distance is 3.2565Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.636 |
|
C1 |
N5 |
N4 |
105.423 |
|
N2 |
C1 |
N5 |
108.891 |
|
N2 |
N3 |
N4 |
105.656 |
|
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 |
131.100 |
|
N2 |
C1 |
H6 |
124.391 |
|
N3 |
N2 |
H7 |
120.264 |
|
N5 |
C1 |
H6 |
126.717 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.