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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3N5 (5-Aminotetrazole)
1A C1
1910171554
InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6) INChIKey=ULRPISSMEBPJLN-UHFFFAOYSA-N
LSDA/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6222 |
-0.0366 |
-0.0033 |
|
0.6224 |
-0.0339 |
-0.0022 |
| H2 |
0.0139 |
2.0193 |
-0.0475 |
|
-0.0222 |
2.0191 |
0.0540 |
| N3 |
0.2032 |
1.0220 |
-0.0080 |
|
-0.2075 |
1.0211 |
0.0130 |
| N4 |
1.4792 |
0.5745 |
0.0054 |
|
-1.4817 |
0.5682 |
0.0091 |
| N5 |
1.3969 |
-0.7062 |
0.0085 |
|
-1.3938 |
-0.7122 |
0.0013 |
| N6 |
0.1205 |
-1.1283 |
0.0096 |
|
-0.1158 |
-1.1288 |
-0.0121 |
| H7 |
-2.4518 |
0.7530 |
0.4189 |
|
2.4449 |
0.7648 |
-0.4376 |
| H8 |
-2.3961 |
-0.9124 |
0.0715 |
|
2.3992 |
-0.9018 |
-0.0951 |
| N9 |
-1.9759 |
0.0036 |
-0.0760 |
|
1.9765 |
0.0119 |
0.0589 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
N6 |
H7 |
H8 |
N9 |
| C1 |
| 2.1526 |
1.3424 |
2.1885 |
2.1273 |
1.3205 |
2.0369 |
1.9797 |
1.3562 |
| H2 |
2.1526 |
|
1.0159 |
2.0585 |
3.0568 |
3.1500 |
2.8109 |
3.7970 |
2.8326 |
| N3 |
1.3424 |
1.0159 |
|
1.3523 |
2.1004 |
2.1520 |
2.7026 |
3.2411 |
2.4063 |
| N4 |
2.1885 |
2.0585 |
1.3523 |
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1.2834 |
2.1785 |
3.9568 |
4.1513 |
3.5029 |
| N5 |
2.1273 |
3.0568 |
2.1004 |
1.2834 |
|
1.3443 |
4.1364 |
3.7990 |
3.4477 |
| N6 |
1.3205 |
3.1500 |
2.1520 |
2.1785 |
1.3443 |
| 3.2131 |
2.5266 |
2.3841 |
| H7 |
2.0369 |
2.8109 |
2.7026 |
3.9568 |
4.1364 |
3.2131 |
| 1.7021 |
1.0163 |
| H8 |
1.9797 |
3.7970 |
3.2411 |
4.1513 |
3.7990 |
2.5266 |
1.7021 |
|
1.0185 |
| N9 |
1.3562 |
2.8326 |
2.4063 |
3.5029 |
3.4477 |
2.3841 |
1.0163 |
1.0185 |
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Maximum atom distance is 4.1513Å
between atoms N4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
N4 |
108.614 |
|
C1 |
N6 |
N5 |
105.926 |
|
N3 |
C1 |
N6 |
107.827 |
|
N3 |
C1 |
N9 |
126.166 |
|
N3 |
N4 |
N5 |
105.647 |
|
N4 |
N5 |
N6 |
111.983 |
|
N6 |
C1 |
N9 |
125.909 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H2 |
131.282 |
|
C1 |
N9 |
H7 |
117.594 |
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C1 |
N9 |
H8 |
112.165 |
|
H2 |
N3 |
N4 |
120.071 |
|
H7 |
N9 |
H8 |
113.542 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.