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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
PBEPBE/6-31+G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6293 |
-0.0388 |
0.0009 |
|
0.6294 |
-0.0355 |
-0.0073 |
H2 |
0.0083 |
2.0326 |
-0.0597 |
|
-0.0184 |
2.0323 |
0.0665 |
N3 |
0.2023 |
1.0356 |
-0.0060 |
|
-0.2077 |
1.0344 |
0.0115 |
N4 |
1.5015 |
0.5825 |
0.0037 |
|
-1.5045 |
0.5746 |
0.0133 |
N5 |
1.4182 |
-0.7136 |
0.0073 |
|
-1.4144 |
-0.7211 |
0.0046 |
N6 |
0.1195 |
-1.1440 |
0.0119 |
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-0.1136 |
-1.1445 |
-0.0145 |
H7 |
-2.4693 |
0.7353 |
0.4575 |
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2.4607 |
0.7499 |
-0.4798 |
H8 |
-2.4256 |
-0.9109 |
0.0554 |
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2.4296 |
-0.8979 |
-0.0829 |
N9 |
-2.0040 |
0.0075 |
-0.0823 |
|
2.0047 |
0.0178 |
0.0622 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
N3 |
N4 |
N5 |
N6 |
H7 |
H8 |
N9 |
C1 |
| 2.1682 |
1.3587 |
2.2195 |
2.1558 |
1.3349 |
2.0478 |
1.9975 |
1.3780 |
H2 |
2.1682 |
|
1.0171 |
2.0823 |
3.0877 |
3.1793 |
2.8441 |
3.8211 |
2.8550 |
N3 |
1.3587 |
1.0171 |
|
1.3759 |
2.1303 |
2.1812 |
2.7281 |
3.2708 |
2.4353 |
N4 |
2.2195 |
2.0823 |
1.3759 |
|
1.2988 |
2.2115 |
3.9995 |
4.2017 |
3.5534 |
N5 |
2.1558 |
3.0877 |
2.1303 |
1.2988 |
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1.3682 |
4.1731 |
3.8491 |
3.4985 |
N6 |
1.3349 |
3.1793 |
2.1812 |
2.2115 |
1.3682 |
| 3.2299 |
2.5561 |
2.4175 |
H7 |
2.0478 |
2.8441 |
2.7281 |
3.9995 |
4.1731 |
3.2299 |
| 1.6951 |
1.0186 |
H8 |
1.9975 |
3.8211 |
3.2708 |
4.2017 |
3.8491 |
2.5561 |
1.6951 |
|
1.0198 |
N9 |
1.3780 |
2.8550 |
2.4353 |
3.5534 |
3.4985 |
2.4175 |
1.0186 |
1.0198 |
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Maximum atom distance is 4.2017Å
between atoms N4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
N4 |
108.514 |
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C1 |
N6 |
N5 |
105.783 |
N3 |
C1 |
N6 |
108.141 |
|
N3 |
C1 |
N9 |
125.712 |
N3 |
N4 |
N5 |
105.549 |
|
N4 |
N5 |
N6 |
112.011 |
N6 |
C1 |
N9 |
126.008 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H2 |
131.196 |
|
C1 |
N9 |
H7 |
116.596 |
C1 |
N9 |
H8 |
111.957 |
|
H2 |
N3 |
N4 |
120.214 |
H7 |
N9 |
H8 |
112.522 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.