|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HSEh1PBE/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.1396 |
-0.0599 |
0.0000 |
|
-0.1605 |
-1.1298 |
0.0000 |
C2 |
0.0000 |
0.5956 |
0.0000 |
|
0.5933 |
-0.0527 |
0.0000 |
C3 |
0.1799 |
2.0690 |
0.0000 |
|
2.0768 |
-0.0039 |
0.0000 |
H4 |
0.7278 |
2.4017 |
0.8869 |
|
2.4567 |
0.5124 |
0.8869 |
H5 |
0.7278 |
2.4017 |
-0.8869 |
|
2.4567 |
0.5124 |
-0.8869 |
H6 |
-0.8035 |
2.5402 |
0.0000 |
|
2.4591 |
-1.0251 |
0.0000 |
N7 |
0.9895 |
-0.3203 |
0.0000 |
|
-0.2315 |
1.0140 |
0.0000 |
N8 |
0.4414 |
-1.5472 |
0.0000 |
|
-1.5021 |
0.5766 |
0.0000 |
N9 |
-0.8233 |
-1.3759 |
0.0000 |
|
-1.4434 |
-0.6983 |
0.0000 |
H10 |
1.9917 |
-0.2081 |
0.0000 |
|
-0.0310 |
2.0023 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
N1 |
|
1.3146 |
2.5046 |
3.2145 |
3.2145 |
2.6217 |
2.1449 |
2.1706 |
1.3535 |
3.1348 |
C2 |
1.3146 |
|
1.4843 |
2.1397 |
2.1397 |
2.1040 |
1.3483 |
2.1878 |
2.1365 |
2.1478 |
C3 |
2.5046 |
1.4843 |
|
1.0943 |
1.0943 |
1.0904 |
2.5227 |
3.6256 |
3.5880 |
2.9099 |
H4 |
3.2145 |
2.1397 |
1.0943 |
| 1.7738 |
1.7750 |
2.8747 |
4.0574 |
4.1788 |
3.0323 |
H5 |
3.2145 |
2.1397 |
1.0943 |
1.7738 |
| 1.7750 |
2.8747 |
4.0574 |
4.1788 |
3.0323 |
H6 |
2.6217 |
2.1040 |
1.0904 |
1.7750 |
1.7750 |
| 3.3759 |
4.2728 |
3.9161 |
3.9200 |
N7 |
2.1449 |
1.3483 |
2.5227 |
2.8747 |
2.8747 |
3.3759 |
|
1.3438 |
2.0977 |
1.0085 |
N8 |
2.1706 |
2.1878 |
3.6256 |
4.0574 |
4.0574 |
4.2728 |
1.3438 |
|
1.2762 |
2.0486 |
N9 |
1.3535 |
2.1365 |
3.5880 |
4.1788 |
4.1788 |
3.9161 |
2.0977 |
1.2762 |
| 3.0476 |
H10 |
3.1348 |
2.1478 |
2.9099 |
3.0323 |
3.0323 |
3.9200 |
1.0085 |
2.0486 |
3.0476 |
|
Maximum atom distance is 4.2728Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
126.869 |
|
N1 |
C2 |
N7 |
107.305 |
N1 |
N9 |
N8 |
111.229 |
|
C2 |
N1 |
N9 |
106.393 |
C2 |
N7 |
N8 |
108.718 |
|
C3 |
C2 |
N7 |
125.826 |
N7 |
N8 |
N9 |
106.355 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C3 |
H4 |
111.252 |
|
C2 |
C3 |
H5 |
111.252 |
C2 |
C3 |
H6 |
108.641 |
|
C2 |
N7 |
H10 |
130.826 |
H4 |
C3 |
H5 |
108.289 |
|
H4 |
C3 |
H6 |
108.670 |
H5 |
C3 |
H6 |
108.670 |
|
N8 |
N7 |
H10 |
120.456 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.