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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 C2H4N4 (1H-Tetrazole, 5-methyl-)
1A' C1
1910171554
InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6) INChIKey=XZGLNCKSNVGDNX-UHFFFAOYSA-N
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1387 |
-0.0572 |
0.0000 |
|
0.0658 |
-1.1382 |
0.0000 |
| C2 |
0.0000 |
0.5975 |
0.0000 |
|
0.5941 |
0.0644 |
0.0000 |
| C3 |
0.1813 |
2.0740 |
0.0000 |
|
2.0424 |
0.4037 |
0.0000 |
| H4 |
0.7290 |
2.4062 |
0.8847 |
|
2.3136 |
0.9840 |
0.8847 |
| H5 |
0.7290 |
2.4062 |
-0.8847 |
|
2.3136 |
0.9840 |
-0.8847 |
| H6 |
-0.7977 |
2.5472 |
0.0000 |
|
2.6183 |
-0.5186 |
0.0000 |
| N7 |
0.9908 |
-0.3203 |
0.0000 |
|
-0.4252 |
0.9505 |
0.0000 |
| N8 |
0.4392 |
-1.5529 |
0.0000 |
|
-1.5912 |
0.2693 |
0.0000 |
| N9 |
-0.8256 |
-1.3810 |
0.0000 |
|
-1.2840 |
-0.9696 |
0.0000 |
| H10 |
1.9923 |
-0.2092 |
0.0000 |
|
-0.4226 |
1.9581 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
| N1 |
|
1.3135 |
2.5069 |
3.2155 |
3.2155 |
2.6267 |
2.1457 |
2.1741 |
1.3603 |
3.1347 |
| C2 |
1.3135 |
|
1.4876 |
2.1413 |
2.1413 |
2.1066 |
1.3506 |
2.1949 |
2.1438 |
2.1494 |
| C3 |
2.5069 |
1.4876 |
|
1.0922 |
1.0922 |
1.0873 |
2.5275 |
3.6361 |
3.5987 |
2.9143 |
| H4 |
3.2155 |
2.1413 |
1.0922 |
| 1.7694 |
1.7701 |
2.8783 |
4.0671 |
4.1883 |
3.0362 |
| H5 |
3.2155 |
2.1413 |
1.0922 |
1.7694 |
| 1.7701 |
2.8783 |
4.0671 |
4.1883 |
3.0362 |
| H6 |
2.6267 |
2.1066 |
1.0873 |
1.7701 |
1.7701 |
| 3.3795 |
4.2827 |
3.9283 |
3.9220 |
| N7 |
2.1457 |
1.3506 |
2.5275 |
2.8783 |
2.8783 |
3.3795 |
|
1.3504 |
2.1034 |
1.0076 |
| N8 |
2.1741 |
2.1949 |
3.6361 |
4.0671 |
4.0671 |
4.2827 |
1.3504 |
|
1.2764 |
2.0537 |
| N9 |
1.3603 |
2.1438 |
3.5987 |
4.1883 |
4.1883 |
3.9283 |
2.1034 |
1.2764 |
| 3.0518 |
| H10 |
3.1347 |
2.1494 |
2.9143 |
3.0362 |
3.0362 |
3.9220 |
1.0076 |
2.0537 |
3.0518 |
|
Maximum atom distance is 4.2827Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
126.898 |
|
N1 |
C2 |
N7 |
107.290 |
|
N1 |
N9 |
N8 |
111.051 |
|
C2 |
N1 |
N9 |
106.591 |
|
C2 |
N7 |
N8 |
108.703 |
|
C3 |
C2 |
N7 |
125.811 |
|
N7 |
N8 |
N9 |
106.365 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H4 |
111.279 |
|
C2 |
C3 |
H5 |
111.279 |
|
C2 |
C3 |
H6 |
108.798 |
|
C2 |
N7 |
H10 |
130.861 |
|
H4 |
C3 |
H5 |
108.189 |
|
H4 |
C3 |
H6 |
108.613 |
|
H5 |
C3 |
H6 |
108.613 |
|
N8 |
N7 |
H10 |
120.436 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.