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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
HF/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6068 |
-0.0490 |
-0.0082 |
|
-0.6067 |
0.0497 |
-0.0081 |
| H2 |
-0.0001 |
1.9764 |
-0.0667 |
|
-0.0025 |
-1.9764 |
-0.0669 |
| N3 |
0.1972 |
1.0082 |
-0.0057 |
|
0.1959 |
-1.0085 |
-0.0058 |
| N4 |
1.4599 |
0.5585 |
0.0055 |
|
1.4592 |
-0.5603 |
0.0054 |
| N5 |
1.3939 |
-0.6775 |
0.0109 |
|
1.3948 |
0.6758 |
0.0109 |
| N6 |
0.1228 |
-1.1127 |
0.0081 |
|
0.1242 |
1.1125 |
0.0082 |
| H7 |
-2.4031 |
0.7332 |
0.4423 |
|
-2.4040 |
-0.7302 |
0.4422 |
| H8 |
-2.3968 |
-0.8817 |
0.0676 |
|
-2.3957 |
0.8847 |
0.0678 |
| N9 |
-1.9680 |
0.0044 |
-0.0751 |
|
-1.9680 |
-0.0019 |
-0.0750 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
N6 |
H7 |
H8 |
N9 |
| C1 |
| 2.1151 |
1.3281 |
2.1541 |
2.0972 |
1.2900 |
2.0103 |
1.9757 |
1.3639 |
| H2 |
2.1151 |
|
0.9899 |
2.0364 |
2.9987 |
3.0924 |
2.7530 |
3.7324 |
2.7860 |
| N3 |
1.3281 |
0.9899 |
|
1.3405 |
2.0674 |
2.1223 |
2.6529 |
3.2103 |
2.3876 |
| N4 |
2.1541 |
2.0364 |
1.3405 |
|
1.2378 |
2.1402 |
3.8915 |
4.1173 |
3.4733 |
| N5 |
2.0972 |
2.9987 |
2.0674 |
1.2378 |
|
1.3435 |
4.0735 |
3.7967 |
3.4315 |
| N6 |
1.2900 |
3.0924 |
2.1223 |
2.1402 |
1.3435 |
| 3.1585 |
2.5309 |
2.3720 |
| H7 |
2.0103 |
2.7530 |
2.6529 |
3.8915 |
4.0735 |
3.1585 |
| 1.6578 |
0.9940 |
| H8 |
1.9757 |
3.7324 |
3.2103 |
4.1173 |
3.7967 |
2.5309 |
1.6578 |
|
0.9947 |
| N9 |
1.3639 |
2.7860 |
2.3876 |
3.4733 |
3.4315 |
2.3720 |
0.9940 |
0.9947 |
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Maximum atom distance is 4.1173Å
between atoms N4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
N4 |
107.648 |
|
C1 |
N6 |
N5 |
105.548 |
|
N3 |
C1 |
N6 |
108.300 |
|
N3 |
C1 |
N9 |
124.965 |
|
N3 |
N4 |
N5 |
106.550 |
|
N4 |
N5 |
N6 |
111.952 |
|
N6 |
C1 |
N9 |
126.680 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H2 |
131.131 |
|
C1 |
N9 |
H7 |
116.104 |
|
C1 |
N9 |
H8 |
112.852 |
|
H2 |
N3 |
N4 |
121.084 |
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H7 |
N9 |
H8 |
112.940 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.