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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
MP3=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0570 |
0.2280 |
0.0000 |
|
-0.6955 |
-0.8279 |
0.0000 |
| N2 |
0.0000 |
1.0479 |
0.0000 |
|
0.6422 |
-0.8281 |
0.0000 |
| N3 |
-1.1040 |
0.2996 |
0.0000 |
|
1.0560 |
0.4398 |
0.0000 |
| N4 |
-0.7202 |
-0.9123 |
0.0000 |
|
0.0100 |
1.1622 |
0.0000 |
| N5 |
0.6302 |
-1.0010 |
0.0000 |
|
-1.1115 |
0.4049 |
0.0000 |
| H6 |
2.0743 |
0.5492 |
0.0000 |
|
-1.3026 |
-1.7051 |
0.0000 |
| H7 |
-0.0583 |
2.0438 |
0.0000 |
|
1.2985 |
-1.5794 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3377 |
2.1622 |
2.1115 |
1.3010 |
1.0668 |
2.1310 |
| N2 |
1.3377 |
|
1.3337 |
2.0883 |
2.1437 |
2.1334 |
0.9977 |
| N3 |
2.1622 |
1.3337 |
|
1.2712 |
2.1678 |
3.1881 |
2.0337 |
| N4 |
2.1115 |
2.0883 |
1.2712 |
|
1.3533 |
3.1535 |
3.0293 |
| N5 |
1.3010 |
2.1437 |
2.1678 |
1.3533 |
| 2.1186 |
3.1218 |
| H6 |
1.0668 |
2.1334 |
3.1881 |
3.1535 |
2.1186 |
| 2.6042 |
| H7 |
2.1310 |
0.9977 |
2.0337 |
3.0293 |
3.1218 |
2.6042 |
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Maximum atom distance is 3.1881Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
108.069 |
|
C1 |
N5 |
N4 |
105.388 |
|
N2 |
C1 |
N5 |
108.653 |
|
N2 |
N3 |
N4 |
106.555 |
|
N3 |
N4 |
N5 |
111.335 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.150 |
|
N2 |
C1 |
H6 |
124.674 |
|
N3 |
N2 |
H7 |
120.781 |
|
N5 |
C1 |
H6 |
126.672 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.