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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
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.1359 |
-0.0587 |
0.0000 |
|
0.0469 |
-1.1364 |
0.0000 |
| C2 |
0.0000 |
0.5943 |
0.0000 |
|
0.5918 |
0.0551 |
0.0000 |
| C3 |
0.1795 |
2.0655 |
0.0000 |
|
2.0399 |
0.3701 |
0.0000 |
| H4 |
0.7255 |
2.3933 |
0.8840 |
|
2.3158 |
0.9442 |
0.8840 |
| H5 |
0.7255 |
2.3933 |
-0.8840 |
|
2.3158 |
0.9442 |
-0.8840 |
| H6 |
-0.8002 |
2.5349 |
0.0000 |
|
2.5981 |
-0.5618 |
0.0000 |
| N7 |
0.9801 |
-0.3176 |
0.0000 |
|
-0.4071 |
0.9464 |
0.0000 |
| N8 |
0.4490 |
-1.5475 |
0.0000 |
|
-1.5824 |
0.3037 |
0.0000 |
| N9 |
-0.8225 |
-1.3731 |
0.0000 |
|
-1.2910 |
-0.9462 |
0.0000 |
| H10 |
1.9772 |
-0.2023 |
0.0000 |
|
-0.3847 |
1.9500 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N7 |
N8 |
N9 |
H10 |
| N1 |
|
1.3102 |
2.4984 |
3.2029 |
3.2029 |
2.6152 |
2.1317 |
2.1745 |
1.3513 |
3.1164 |
| C2 |
1.3102 |
|
1.4820 |
2.1317 |
2.1317 |
2.0991 |
1.3387 |
2.1883 |
2.1324 |
2.1317 |
| C3 |
2.4984 |
1.4820 |
|
1.0895 |
1.0895 |
1.0863 |
2.5139 |
3.6229 |
3.5816 |
2.8939 |
| H4 |
3.2029 |
2.1317 |
1.0895 |
| 1.7680 |
1.7689 |
2.8627 |
4.0481 |
4.1670 |
3.0142 |
| H5 |
3.2029 |
2.1317 |
1.0895 |
1.7680 |
| 1.7689 |
2.8627 |
4.0481 |
4.1670 |
3.0142 |
| H6 |
2.6152 |
2.0991 |
1.0863 |
1.7689 |
1.7689 |
| 3.3624 |
4.2692 |
3.9081 |
3.8995 |
| N7 |
2.1317 |
1.3387 |
2.5139 |
2.8627 |
2.8627 |
3.3624 |
|
1.3396 |
2.0889 |
1.0038 |
| N8 |
2.1745 |
2.1883 |
3.6229 |
4.0481 |
4.0481 |
4.2692 |
1.3396 |
|
1.2834 |
2.0359 |
| N9 |
1.3513 |
2.1324 |
3.5816 |
4.1670 |
4.1670 |
3.9081 |
2.0889 |
1.2834 |
| 3.0347 |
| H10 |
3.1164 |
2.1317 |
2.8939 |
3.0142 |
3.0142 |
3.8995 |
1.0038 |
2.0359 |
3.0347 |
|
Maximum atom distance is 4.2692Å
between atoms H6 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
126.848 |
|
N1 |
C2 |
N7 |
107.171 |
|
N1 |
N9 |
N8 |
111.218 |
|
C2 |
N1 |
N9 |
106.483 |
|
C2 |
N7 |
N8 |
109.581 |
|
C3 |
C2 |
N7 |
125.981 |
|
N7 |
N8 |
N9 |
105.548 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H4 |
111.062 |
|
C2 |
C3 |
H5 |
111.062 |
|
C2 |
C3 |
H6 |
108.649 |
|
C2 |
N7 |
H10 |
130.468 |
|
H4 |
C3 |
H5 |
108.457 |
|
H4 |
C3 |
H6 |
108.778 |
|
H5 |
C3 |
H6 |
108.778 |
|
N8 |
N7 |
H10 |
119.951 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.