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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
mPW1PW91/aug-cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6204 |
-0.0419 |
-0.0040 |
|
-0.6204 |
0.0427 |
-0.0040 |
H2 |
0.0051 |
2.0096 |
-0.0599 |
|
0.0024 |
-2.0097 |
-0.0599 |
N3 |
0.2024 |
1.0227 |
-0.0077 |
|
0.2010 |
-1.0229 |
-0.0077 |
N4 |
1.4810 |
0.5763 |
0.0049 |
|
1.4802 |
-0.5783 |
0.0048 |
N5 |
1.4060 |
-0.7014 |
0.0097 |
|
1.4070 |
0.6995 |
0.0097 |
N6 |
0.1226 |
-1.1320 |
0.0107 |
|
0.1241 |
1.1318 |
0.0108 |
H7 |
-2.4357 |
0.7232 |
0.4761 |
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-2.4367 |
-0.7199 |
0.4761 |
H8 |
-2.4073 |
-0.9014 |
0.0579 |
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-2.4060 |
0.9046 |
0.0580 |
N9 |
-1.9891 |
0.0088 |
-0.0819 |
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-1.9891 |
-0.0061 |
-0.0819 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
N3 |
N4 |
N5 |
N6 |
H7 |
H8 |
N9 |
C1 |
| 2.1455 |
1.3455 |
2.1904 |
2.1311 |
1.3193 |
2.0276 |
1.9838 |
1.3718 |
H2 |
2.1455 |
|
1.0079 |
2.0584 |
3.0524 |
3.1446 |
2.8107 |
3.7825 |
2.8250 |
N3 |
1.3455 |
1.0079 |
|
1.3543 |
2.1027 |
2.1562 |
2.6988 |
3.2429 |
2.4158 |
N4 |
2.1904 |
2.0584 |
1.3543 |
|
1.2799 |
2.1825 |
3.9476 |
4.1598 |
3.5172 |
N5 |
2.1311 |
3.0524 |
2.1027 |
1.2799 |
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1.3537 |
4.1238 |
3.8188 |
3.4698 |
N6 |
1.3193 |
3.1446 |
2.1562 |
2.1825 |
1.3537 |
| 3.1942 |
2.5408 |
2.4019 |
H7 |
2.0276 |
2.8107 |
2.6988 |
3.9476 |
4.1238 |
3.1942 |
| 1.6777 |
1.0106 |
H8 |
1.9838 |
3.7825 |
3.2429 |
4.1598 |
3.8188 |
2.5408 |
1.6777 |
|
1.0113 |
N9 |
1.3718 |
2.8250 |
2.4158 |
3.5172 |
3.4698 |
2.4019 |
1.0106 |
1.0113 |
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Maximum atom distance is 4.1598Å
between atoms N4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
N4 |
108.453 |
|
C1 |
N6 |
N5 |
105.732 |
N3 |
C1 |
N6 |
108.020 |
|
N3 |
C1 |
N9 |
125.505 |
N3 |
N4 |
N5 |
105.891 |
|
N4 |
N5 |
N6 |
111.902 |
N6 |
C1 |
N9 |
126.373 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H2 |
130.938 |
|
C1 |
N9 |
H7 |
115.830 |
C1 |
N9 |
H8 |
111.806 |
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H2 |
N3 |
N4 |
120.535 |
H7 |
N9 |
H8 |
112.152 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.