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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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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/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.0881 |
0.2500 |
0.0000 |
|
1.0632 |
0.3407 |
0.0000 |
N2 |
0.0000 |
1.0753 |
0.0000 |
|
-0.0904 |
1.0715 |
0.0000 |
N3 |
-1.1440 |
0.2919 |
0.0000 |
|
-1.1645 |
0.1946 |
0.0000 |
N4 |
-0.7416 |
-0.9536 |
0.0000 |
|
-0.6588 |
-1.0126 |
0.0000 |
N5 |
0.6610 |
-1.0081 |
0.0000 |
|
0.7434 |
-0.9489 |
0.0000 |
H6 |
2.1090 |
0.5786 |
0.0000 |
|
2.0528 |
0.7539 |
0.0000 |
H7 |
-0.0652 |
2.0829 |
0.0000 |
|
-0.2401 |
2.0700 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
C1 |
|
1.3657 |
2.2325 |
2.1902 |
1.3286 |
1.0724 |
2.1655 |
N2 |
1.3657 |
|
1.3865 |
2.1602 |
2.1857 |
2.1667 |
1.0097 |
N3 |
2.2325 |
1.3865 |
|
1.3089 |
2.2244 |
3.2656 |
2.0908 |
N4 |
2.1902 |
2.1602 |
1.3089 |
|
1.4037 |
3.2363 |
3.1109 |
N5 |
1.3286 |
2.1857 |
2.2244 |
1.4037 |
| 2.1480 |
3.1751 |
H6 |
1.0724 |
2.1667 |
3.2656 |
3.2363 |
2.1480 |
| 2.6438 |
H7 |
2.1655 |
1.0097 |
2.0908 |
3.1109 |
3.1751 |
2.6438 |
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Maximum atom distance is 3.2656Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
N3 |
108.420 |
|
C1 |
N5 |
N4 |
106.530 |
N2 |
C1 |
N5 |
108.424 |
|
N2 |
N3 |
N4 |
106.499 |
N3 |
N4 |
N5 |
110.126 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H7 |
130.877 |
|
N2 |
C1 |
H6 |
124.984 |
N3 |
N2 |
H7 |
120.702 |
|
N5 |
C1 |
H6 |
126.592 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.