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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1540 |
-0.0604 |
0.0000 |
|
0.0524 |
-1.1544 |
0.0000 |
| C2 |
0.0000 |
0.6050 |
0.0000 |
|
0.6021 |
0.0590 |
0.0000 |
| C3 |
0.1731 |
2.0859 |
0.0000 |
|
2.0591 |
0.3757 |
0.0000 |
| H4 |
0.7220 |
2.4324 |
0.8926 |
|
2.3504 |
0.9559 |
0.8926 |
| H5 |
0.7220 |
2.4324 |
-0.8926 |
|
2.3504 |
0.9559 |
-0.8926 |
| H6 |
-0.8217 |
2.5541 |
0.0000 |
|
2.6221 |
-0.5686 |
0.0000 |
| N7 |
0.9981 |
-0.3169 |
0.0000 |
|
-0.4127 |
0.9625 |
0.0000 |
| N8 |
0.4623 |
-1.5690 |
0.0000 |
|
-1.6066 |
0.3070 |
0.0000 |
| N9 |
-0.8309 |
-1.3917 |
0.0000 |
|
-1.3040 |
-0.9627 |
0.0000 |
| H10 |
2.0102 |
-0.1985 |
0.0000 |
|
-0.3937 |
1.9812 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
| N1 |
|
1.3321 |
2.5235 |
3.2451 |
3.2451 |
2.6356 |
2.1673 |
2.2109 |
1.3699 |
3.1671 |
| C2 |
1.3321 |
|
1.4910 |
2.1581 |
2.1581 |
2.1152 |
1.3587 |
2.2226 |
2.1627 |
2.1648 |
| C3 |
2.5235 |
1.4910 |
|
1.1037 |
1.1037 |
1.0994 |
2.5405 |
3.6663 |
3.6197 |
2.9315 |
| H4 |
3.2451 |
2.1581 |
1.1037 |
| 1.7851 |
1.7873 |
2.9037 |
4.1080 |
4.2228 |
3.0623 |
| H5 |
3.2451 |
2.1581 |
1.1037 |
1.7851 |
| 1.7873 |
2.9037 |
4.1080 |
4.2228 |
3.0623 |
| H6 |
2.6356 |
2.1152 |
1.0994 |
1.7873 |
1.7873 |
| 3.3991 |
4.3184 |
3.9458 |
3.9492 |
| N7 |
2.1673 |
1.3587 |
2.5405 |
2.9037 |
2.9037 |
3.3991 |
|
1.3620 |
2.1215 |
1.0189 |
| N8 |
2.2109 |
2.2226 |
3.6663 |
4.1080 |
4.1080 |
4.3184 |
1.3620 |
|
1.3053 |
2.0674 |
| N9 |
1.3699 |
2.1627 |
3.6197 |
4.2228 |
4.2228 |
3.9458 |
2.1215 |
1.3053 |
| 3.0814 |
| H10 |
3.1671 |
2.1648 |
2.9315 |
3.0623 |
3.0623 |
3.9492 |
1.0189 |
2.0674 |
3.0814 |
|
Maximum atom distance is 4.3184Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
126.635 |
|
N1 |
C2 |
N7 |
107.307 |
|
N1 |
N9 |
N8 |
111.447 |
|
C2 |
N1 |
N9 |
106.328 |
|
C2 |
N7 |
N8 |
109.555 |
|
C3 |
C2 |
N7 |
126.058 |
|
N7 |
N8 |
N9 |
105.363 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H4 |
111.688 |
|
C2 |
C3 |
H5 |
111.688 |
|
C2 |
C3 |
H6 |
108.537 |
|
C2 |
N7 |
H10 |
130.608 |
|
H4 |
C3 |
H5 |
107.944 |
|
H4 |
C3 |
H6 |
108.443 |
|
H5 |
C3 |
H6 |
108.443 |
|
N8 |
N7 |
H10 |
119.837 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.