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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
MP2=FULL/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0699 |
0.2349 |
0.0000 |
|
-0.5534 |
0.9453 |
0.0000 |
| N2 |
0.0000 |
1.0533 |
0.0000 |
|
0.7737 |
0.7147 |
0.0000 |
| N3 |
-1.1208 |
0.3172 |
0.0000 |
|
0.9935 |
-0.6081 |
0.0000 |
| N4 |
-0.7209 |
-0.9335 |
0.0000 |
|
-0.1966 |
-1.1630 |
0.0000 |
| N5 |
0.6336 |
-1.0131 |
0.0000 |
|
-1.1742 |
-0.2220 |
0.0000 |
| H6 |
2.0966 |
0.5624 |
0.0000 |
|
-1.0095 |
1.9217 |
0.0000 |
| H7 |
-0.0592 |
2.0610 |
0.0000 |
|
1.5541 |
1.3550 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3470 |
2.1923 |
2.1383 |
1.3221 |
1.0777 |
2.1469 |
| N2 |
1.3470 |
|
1.3410 |
2.1136 |
2.1614 |
2.1533 |
1.0094 |
| N3 |
2.1923 |
1.3410 |
|
1.3131 |
2.2018 |
3.2268 |
2.0416 |
| N4 |
2.1383 |
2.1136 |
1.3131 |
|
1.3569 |
3.1900 |
3.0667 |
| N5 |
1.3221 |
2.1614 |
2.2018 |
1.3569 |
| 2.1500 |
3.1512 |
| H6 |
1.0777 |
2.1533 |
3.2268 |
3.1900 |
2.1500 |
| 2.6255 |
| H7 |
2.1469 |
1.0094 |
2.0416 |
3.0667 |
3.1512 |
2.6255 |
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Maximum atom distance is 3.2268Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
109.289 |
|
C1 |
N5 |
N4 |
105.903 |
|
N2 |
C1 |
N5 |
108.148 |
|
N2 |
N3 |
N4 |
105.564 |
|
N3 |
N4 |
N5 |
111.096 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.776 |
|
N2 |
C1 |
H6 |
124.894 |
|
N3 |
N2 |
H7 |
119.935 |
|
N5 |
C1 |
H6 |
126.958 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.