|
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 (2H-Tetrazole, 2-methyl-)
1A C1
1910171554
InChI=1S/C2H4N4/c1-6-4-2-3-5-6/h2H,1H3 INChIKey=VRESBNUEIKZECD-UHFFFAOYSA-N
B3LYP/TZVP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
2.2830 |
-1.1741 |
0.0025 |
|
2.2455 |
-1.2445 |
0.0025 |
C2 |
1.3958 |
-0.5935 |
0.0009 |
|
1.3767 |
-0.6366 |
0.0009 |
N3 |
0.1950 |
-1.1154 |
-0.0008 |
|
0.1603 |
-1.1209 |
-0.0008 |
N4 |
1.3737 |
0.7435 |
0.0008 |
|
1.3961 |
0.7005 |
0.0008 |
N5 |
0.1604 |
1.1155 |
-0.0006 |
|
0.1950 |
1.1100 |
-0.0006 |
N6 |
-0.5416 |
-0.0223 |
-0.0026 |
|
-0.5420 |
-0.0054 |
-0.0026 |
H7 |
-2.3531 |
-0.5511 |
-0.8866 |
|
-2.3691 |
-0.4777 |
-0.8866 |
H8 |
-2.3249 |
0.9977 |
-0.0019 |
|
-2.2928 |
1.0695 |
-0.0019 |
H9 |
-2.3492 |
-0.5434 |
0.8953 |
|
-2.3649 |
-0.4701 |
0.8953 |
C10 |
-1.9906 |
-0.0363 |
0.0014 |
|
-1.9908 |
0.0256 |
0.0014 |
Atom - Atom Distances (Å)
|
H1 |
C2 |
N3 |
N4 |
N5 |
N6 |
H7 |
H8 |
H9 |
C10 |
H1 |
|
1.0603 |
2.0888 |
2.1224 |
3.1222 |
3.0504 |
4.7616 |
5.0941 |
4.7594 |
4.4225 |
C2 |
1.0603 |
|
1.3093 |
1.3372 |
2.1088 |
2.0198 |
3.8528 |
4.0467 |
3.8506 |
3.4319 |
N3 |
2.0888 |
1.3093 |
| 2.2011 |
2.2312 |
1.3182 |
2.7561 |
3.2887 |
2.7574 |
2.4375 |
N4 |
2.1224 |
1.3372 |
2.2011 |
|
1.2691 |
2.0627 |
4.0439 |
3.7074 |
4.0393 |
3.4535 |
N5 |
3.1222 |
2.1088 |
2.2312 |
1.2691 |
|
1.3369 |
3.1433 |
2.4881 |
3.1389 |
2.4399 |
N6 |
3.0504 |
2.0198 |
1.3182 |
2.0627 |
1.3369 |
| 2.0840 |
2.0545 |
2.0845 |
1.4491 |
H7 |
4.7616 |
3.8528 |
2.7561 |
4.0439 |
3.1433 |
2.0840 |
| 1.7838 |
1.7819 |
1.0885 |
H8 |
5.0941 |
4.0467 |
3.2887 |
3.7074 |
2.4881 |
2.0545 |
1.7838 |
| 1.7834 |
1.0867 |
H9 |
4.7594 |
3.8506 |
2.7574 |
4.0393 |
3.1389 |
2.0845 |
1.7819 |
1.7834 |
|
1.0885 |
C10 |
4.4225 |
3.4319 |
2.4375 |
3.4535 |
2.4399 |
1.4491 |
1.0885 |
1.0867 |
1.0885 |
|
Maximum atom distance is 5.0941Å
between atoms H1 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
N6 |
100.481 |
|
C2 |
N4 |
N5 |
107.990 |
N3 |
C2 |
N4 |
112.546 |
|
N3 |
N6 |
N5 |
114.355 |
N3 |
N6 |
C10 |
123.418 |
|
N4 |
N5 |
N6 |
104.629 |
N5 |
N6 |
C10 |
122.226 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
C2 |
N3 |
123.304 |
|
H1 |
C2 |
N4 |
124.150 |
N6 |
C10 |
H7 |
109.598 |
|
N6 |
C10 |
H8 |
107.364 |
N6 |
C10 |
H9 |
109.644 |
|
H7 |
C10 |
H8 |
110.183 |
H7 |
C10 |
H9 |
109.869 |
|
H8 |
C10 |
H9 |
110.143 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.