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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
CCSD(T)/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0666 |
0.2356 |
0.0000 |
|
0.7631 |
0.7816 |
0.0000 |
| N2 |
0.0000 |
1.0567 |
0.0000 |
|
-0.5791 |
0.8839 |
0.0000 |
| N3 |
-1.1222 |
0.3037 |
0.0000 |
|
-1.1051 |
-0.3610 |
0.0000 |
| N4 |
-0.7256 |
-0.9269 |
0.0000 |
|
-0.0989 |
-1.1730 |
0.0000 |
| N5 |
0.6432 |
-1.0101 |
0.0000 |
|
1.0916 |
-0.4924 |
0.0000 |
| H6 |
2.0904 |
0.5631 |
0.0000 |
|
1.4399 |
1.6166 |
0.0000 |
| H7 |
-0.0582 |
2.0603 |
0.0000 |
|
-1.1778 |
1.6915 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3460 |
2.1899 |
2.1363 |
1.3158 |
1.0749 |
2.1435 |
| N2 |
1.3460 |
|
1.3514 |
2.1122 |
2.1646 |
2.1479 |
1.0053 |
| N3 |
2.1899 |
1.3514 |
|
1.2929 |
2.2007 |
3.2231 |
2.0538 |
| N4 |
2.1363 |
2.1122 |
1.2929 |
|
1.3713 |
3.1859 |
3.0609 |
| N5 |
1.3158 |
2.1646 |
2.2007 |
1.3713 |
| 2.1376 |
3.1496 |
| H6 |
1.0749 |
2.1479 |
3.2231 |
3.1859 |
2.1376 |
| 2.6188 |
| H7 |
2.1435 |
1.0053 |
2.0538 |
3.0609 |
3.1496 |
2.6188 |
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Maximum atom distance is 3.2231Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.551 |
|
C1 |
N5 |
N4 |
105.294 |
|
N2 |
C1 |
N5 |
108.815 |
|
N2 |
N3 |
N4 |
105.998 |
|
N3 |
N4 |
N5 |
111.343 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.905 |
|
N2 |
C1 |
H6 |
124.673 |
|
N3 |
N2 |
H7 |
120.544 |
|
N5 |
C1 |
H6 |
126.512 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.