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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
QCISD/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0669 |
0.2326 |
0.0000 |
|
0.8114 |
0.7308 |
0.0000 |
| N2 |
0.0000 |
1.0558 |
0.0000 |
|
-0.5232 |
0.9170 |
0.0000 |
| N3 |
-1.1185 |
0.3014 |
0.0000 |
|
-1.1209 |
-0.2925 |
0.0000 |
| N4 |
-0.7261 |
-0.9223 |
0.0000 |
|
-0.1736 |
-1.1609 |
0.0000 |
| N5 |
0.6395 |
-1.0083 |
0.0000 |
|
1.0551 |
-0.5588 |
0.0000 |
| H6 |
2.0974 |
0.5576 |
0.0000 |
|
1.5454 |
1.5237 |
0.0000 |
| H7 |
-0.0632 |
2.0601 |
0.0000 |
|
-1.0758 |
1.7580 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3476 |
2.1866 |
2.1328 |
1.3124 |
1.0805 |
2.1486 |
| N2 |
1.3476 |
|
1.3492 |
2.1071 |
2.1608 |
2.1557 |
1.0063 |
| N3 |
2.1866 |
1.3492 |
|
1.2851 |
2.1922 |
3.2261 |
2.0511 |
| N4 |
2.1328 |
2.1071 |
1.2851 |
|
1.3683 |
3.1878 |
3.0551 |
| N5 |
1.3124 |
2.1608 |
2.1922 |
1.3683 |
| 2.1394 |
3.1478 |
| H6 |
1.0805 |
2.1557 |
3.2261 |
3.1878 |
2.1394 |
| 2.6316 |
| H7 |
2.1486 |
1.0063 |
2.0511 |
3.0551 |
3.1478 |
2.6316 |
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Maximum atom distance is 3.2261Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.352 |
|
C1 |
N5 |
N4 |
105.403 |
|
N2 |
C1 |
N5 |
108.645 |
|
N2 |
N3 |
N4 |
106.216 |
|
N3 |
N4 |
N5 |
111.384 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.249 |
|
N2 |
C1 |
H6 |
124.847 |
|
N3 |
N2 |
H7 |
120.400 |
|
N5 |
C1 |
H6 |
126.507 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.