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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
PBE1PBE/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.0646 |
0.2294 |
0.0000 |
|
0.7628 |
0.7773 |
0.0000 |
N2 |
0.0000 |
1.0508 |
0.0000 |
|
-0.5781 |
0.8775 |
0.0000 |
N3 |
-1.1115 |
0.3014 |
0.0000 |
|
-1.0940 |
-0.3598 |
0.0000 |
N4 |
-0.7222 |
-0.9160 |
0.0000 |
|
-0.0992 |
-1.1622 |
0.0000 |
N5 |
0.6307 |
-1.0059 |
0.0000 |
|
1.0801 |
-0.4930 |
0.0000 |
H6 |
2.0956 |
0.5531 |
0.0000 |
|
1.4457 |
1.6148 |
0.0000 |
H7 |
-0.0621 |
2.0583 |
0.0000 |
|
-1.1842 |
1.6847 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
C1 |
|
1.3447 |
2.1774 |
2.1224 |
1.3094 |
1.0806 |
2.1481 |
N2 |
1.3447 |
|
1.3406 |
2.0952 |
2.1513 |
2.1539 |
1.0094 |
N3 |
2.1774 |
1.3406 |
|
1.2781 |
2.1782 |
3.2170 |
2.0465 |
N4 |
2.1224 |
2.0952 |
1.2781 |
|
1.3559 |
3.1778 |
3.0467 |
N5 |
1.3094 |
2.1513 |
2.1782 |
1.3559 |
| 2.1393 |
3.1416 |
H6 |
1.0806 |
2.1539 |
3.2170 |
3.1778 |
2.1393 |
| 2.6309 |
H7 |
2.1481 |
1.0094 |
2.0465 |
3.0467 |
3.1416 |
2.6309 |
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Maximum atom distance is 3.2170Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
N3 |
108.360 |
|
C1 |
N5 |
N4 |
105.549 |
N2 |
C1 |
N5 |
108.297 |
|
N2 |
N3 |
N4 |
106.253 |
N3 |
N4 |
N5 |
111.540 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H7 |
131.177 |
|
N2 |
C1 |
H6 |
124.922 |
N3 |
N2 |
H7 |
120.463 |
|
N5 |
C1 |
H6 |
126.781 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.