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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
MP2/TZVP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6074 |
-0.0317 |
-0.0316 |
|
-0.6075 |
-0.0355 |
-0.0256 |
H2 |
-0.0180 |
1.9467 |
-0.0566 |
|
-0.0313 |
1.9468 |
-0.0450 |
N3 |
0.2272 |
0.9911 |
-0.0280 |
|
0.2204 |
0.9927 |
-0.0245 |
N4 |
1.4465 |
0.5780 |
0.0138 |
|
1.4427 |
0.5874 |
0.0024 |
N5 |
1.3748 |
-0.7018 |
0.0277 |
|
1.3796 |
-0.6929 |
0.0095 |
N6 |
0.1380 |
-1.1061 |
0.0046 |
|
0.1452 |
-1.1052 |
-0.0033 |
H7 |
-2.3485 |
0.5311 |
0.7360 |
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-2.3443 |
0.5113 |
0.7630 |
H8 |
-2.3607 |
-0.9048 |
-0.0513 |
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-2.3552 |
-0.9200 |
-0.0325 |
N9 |
-1.9905 |
0.0413 |
-0.0807 |
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-1.9914 |
0.0286 |
-0.0602 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
N3 |
N4 |
N5 |
N6 |
H7 |
H8 |
N9 |
C1 |
| 2.0645 |
1.3201 |
2.1430 |
2.0933 |
1.3082 |
1.9843 |
1.9588 |
1.3858 |
H2 |
2.0645 |
|
0.9869 |
2.0057 |
2.9936 |
3.0574 |
2.8396 |
3.6905 |
2.7426 |
N3 |
1.3201 |
0.9869 |
|
1.2881 |
2.0460 |
2.0994 |
2.7257 |
3.2082 |
2.4131 |
N4 |
2.1430 |
2.0057 |
1.2881 |
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1.2819 |
2.1327 |
3.8634 |
4.0863 |
3.4799 |
N5 |
2.0933 |
2.9936 |
2.0460 |
1.2819 |
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1.3014 |
3.9856 |
3.7419 |
3.4480 |
N6 |
1.3082 |
3.0574 |
2.0994 |
2.1327 |
1.3014 |
| 3.0656 |
2.5074 |
2.4195 |
H7 |
1.9843 |
2.8396 |
2.7257 |
3.8634 |
3.9856 |
3.0656 |
| 1.6376 |
1.0174 |
H8 |
1.9588 |
3.6905 |
3.2082 |
4.0863 |
3.7419 |
2.5074 |
1.6376 |
|
1.0164 |
N9 |
1.3858 |
2.7426 |
2.4131 |
3.4799 |
3.4480 |
2.4195 |
1.0174 |
1.0164 |
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Maximum atom distance is 4.0863Å
between atoms N4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
N4 |
110.489 |
|
C1 |
N6 |
N5 |
106.669 |
N3 |
C1 |
N6 |
106.024 |
|
N3 |
C1 |
N9 |
126.174 |
N3 |
N4 |
N5 |
105.525 |
|
N4 |
N5 |
N6 |
111.291 |
N6 |
C1 |
N9 |
127.798 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H2 |
126.375 |
|
C1 |
N9 |
H7 |
110.374 |
C1 |
N9 |
H8 |
108.272 |
|
H2 |
N3 |
N4 |
123.136 |
H7 |
N9 |
H8 |
107.257 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.