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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/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.1423 |
-0.0547 |
0.0000 |
|
0.0544 |
-1.1423 |
0.0000 |
C2 |
0.0000 |
0.5984 |
0.0000 |
|
0.5957 |
0.0570 |
0.0000 |
C3 |
0.1811 |
2.0756 |
0.0000 |
|
2.0489 |
0.3781 |
0.0000 |
H4 |
0.7280 |
2.4137 |
0.8844 |
|
2.3333 |
0.9547 |
0.8844 |
H5 |
0.7280 |
2.4137 |
-0.8844 |
|
2.3333 |
0.9547 |
-0.8844 |
H6 |
-0.7993 |
2.5493 |
0.0000 |
|
2.6138 |
-0.5528 |
0.0000 |
N7 |
0.9910 |
-0.3207 |
0.0000 |
|
-0.4136 |
0.9559 |
0.0000 |
N8 |
0.4452 |
-1.5588 |
0.0000 |
|
-1.5942 |
0.2947 |
0.0000 |
N9 |
-0.8276 |
-1.3816 |
0.0000 |
|
-1.2964 |
-0.9555 |
0.0000 |
H10 |
1.9926 |
-0.2096 |
0.0000 |
|
-0.3985 |
1.9635 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
N1 |
|
1.3159 |
2.5079 |
3.2208 |
3.2208 |
2.6265 |
2.1498 |
2.1869 |
1.3637 |
3.1387 |
C2 |
1.3159 |
|
1.4882 |
2.1465 |
2.1465 |
2.1083 |
1.3515 |
2.2027 |
2.1460 |
2.1502 |
C3 |
2.5079 |
1.4882 |
|
1.0934 |
1.0934 |
1.0889 |
2.5294 |
3.6440 |
3.6013 |
2.9160 |
H4 |
3.2208 |
2.1465 |
1.0934 |
| 1.7687 |
1.7701 |
2.8858 |
4.0796 |
4.1959 |
3.0435 |
H5 |
3.2208 |
2.1465 |
1.0934 |
1.7687 |
| 1.7701 |
2.8858 |
4.0796 |
4.1959 |
3.0435 |
H6 |
2.6265 |
2.1083 |
1.0889 |
1.7701 |
1.7701 |
| 3.3826 |
4.2925 |
3.9309 |
3.9251 |
N7 |
2.1498 |
1.3515 |
2.5294 |
2.8858 |
2.8858 |
3.3826 |
|
1.3531 |
2.1054 |
1.0078 |
N8 |
2.1869 |
2.2027 |
3.6440 |
4.0796 |
4.0796 |
4.2925 |
1.3531 |
|
1.2851 |
2.0530 |
N9 |
1.3637 |
2.1460 |
3.6013 |
4.1959 |
4.1959 |
3.9309 |
2.1054 |
1.2851 |
| 3.0540 |
H10 |
3.1387 |
2.1502 |
2.9160 |
3.0435 |
3.0435 |
3.9251 |
1.0078 |
2.0530 |
3.0540 |
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Maximum atom distance is 4.2925Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
126.749 |
|
N1 |
C2 |
N7 |
107.396 |
N1 |
N9 |
N8 |
111.273 |
|
C2 |
N1 |
N9 |
106.414 |
C2 |
N7 |
N8 |
109.060 |
|
C3 |
C2 |
N7 |
125.855 |
N7 |
N8 |
N9 |
105.857 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C3 |
H4 |
111.580 |
|
C2 |
C3 |
H5 |
111.580 |
C2 |
C3 |
H6 |
108.798 |
|
C2 |
N7 |
H10 |
130.826 |
H4 |
C3 |
H5 |
107.962 |
|
H4 |
C3 |
H6 |
108.411 |
H5 |
C3 |
H6 |
108.411 |
|
N8 |
N7 |
H10 |
120.114 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.