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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0948 |
0.2582 |
0.0000 |
|
-0.7985 |
-0.7922 |
0.0000 |
| N2 |
0.0000 |
1.0838 |
0.0000 |
|
0.5664 |
-0.9240 |
0.0000 |
| N3 |
-1.1665 |
0.3023 |
0.0000 |
|
1.1525 |
0.3519 |
0.0000 |
| N4 |
-0.7433 |
-0.9666 |
0.0000 |
|
0.1286 |
1.2125 |
0.0000 |
| N5 |
0.6781 |
-1.0231 |
0.0000 |
|
-1.1128 |
0.5180 |
0.0000 |
| H6 |
2.1226 |
0.5845 |
0.0000 |
|
-1.5043 |
-1.6076 |
0.0000 |
| H7 |
-0.0690 |
2.0921 |
0.0000 |
|
1.1522 |
-1.7476 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3712 |
2.2617 |
2.2087 |
1.3474 |
1.0784 |
2.1721 |
| N2 |
1.3712 |
|
1.4041 |
2.1810 |
2.2133 |
2.1805 |
1.0107 |
| N3 |
2.2617 |
1.4041 |
|
1.3376 |
2.2714 |
3.3012 |
2.0995 |
| N4 |
2.2087 |
2.1810 |
1.3376 |
|
1.4225 |
3.2587 |
3.1322 |
| N5 |
1.3474 |
2.2133 |
2.2714 |
1.4225 |
| 2.1613 |
3.2036 |
| H6 |
1.0784 |
2.1805 |
3.3012 |
3.2587 |
2.1613 |
| 2.6601 |
| H7 |
2.1721 |
1.0107 |
2.0995 |
3.1322 |
3.2036 |
2.6601 |
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Maximum atom distance is 3.3012Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
109.159 |
|
C1 |
N5 |
N4 |
105.738 |
|
N2 |
C1 |
N5 |
109.006 |
|
N2 |
N3 |
N4 |
105.373 |
|
N3 |
N4 |
N5 |
110.724 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
130.938 |
|
N2 |
C1 |
H6 |
125.365 |
|
N3 |
N2 |
H7 |
119.903 |
|
N5 |
C1 |
H6 |
125.629 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.