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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
QCISD/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0864 |
0.2597 |
0.0000 |
|
-0.8350 |
-0.7420 |
0.0000 |
| N2 |
0.0000 |
1.0969 |
0.0000 |
|
0.5180 |
-0.9668 |
0.0000 |
| N3 |
-1.1818 |
0.2874 |
0.0000 |
|
1.1774 |
0.3048 |
0.0000 |
| N4 |
-0.7591 |
-0.9750 |
0.0000 |
|
0.2087 |
1.2179 |
0.0000 |
| N5 |
0.7182 |
-1.0195 |
0.0000 |
|
-1.1145 |
0.5595 |
0.0000 |
| H6 |
2.1076 |
0.6064 |
0.0000 |
|
-1.5714 |
-1.5298 |
0.0000 |
| H7 |
-0.0678 |
2.1071 |
0.0000 |
|
1.0549 |
-1.8253 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
N5 |
H6 |
H7 |
| C1 |
|
1.3716 |
2.2684 |
2.2205 |
1.3311 |
1.0784 |
2.1784 |
| N2 |
1.3716 |
|
1.4324 |
2.2065 |
2.2349 |
2.1639 |
1.0125 |
| N3 |
2.2684 |
1.4324 |
|
1.3312 |
2.3060 |
3.3048 |
2.1336 |
| N4 |
2.2205 |
2.2065 |
1.3312 |
|
1.4780 |
3.2739 |
3.1587 |
| N5 |
1.3311 |
2.2349 |
2.3060 |
1.4780 |
| 2.1386 |
3.2239 |
| H6 |
1.0784 |
2.1639 |
3.3048 |
3.2739 |
2.1386 |
| 2.6428 |
| H7 |
2.1784 |
1.0125 |
2.1336 |
3.1587 |
3.2239 |
2.6428 |
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Maximum atom distance is 3.3048Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
107.974 |
|
C1 |
N5 |
N4 |
104.334 |
|
N2 |
C1 |
N5 |
111.557 |
|
N2 |
N3 |
N4 |
105.899 |
|
N3 |
N4 |
N5 |
110.236 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H7 |
131.457 |
|
N2 |
C1 |
H6 |
123.630 |
|
N3 |
N2 |
H7 |
120.569 |
|
N5 |
C1 |
H6 |
124.813 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.