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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 CH5N3 (Guanidine)
1A C1
1910171554
InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4) INChIKey=ZRALSGWEFCBTJO-UHFFFAOYSA-N
CCSD(T)=FULL/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0189 |
0.1234 |
0.0002 |
|
0.0418 |
0.1176 |
0.0002 |
| N2 |
-0.2173 |
1.4018 |
0.0087 |
|
0.4717 |
1.3378 |
0.0081 |
| N3 |
-0.9817 |
-0.9051 |
0.0863 |
|
-1.2951 |
-0.3320 |
0.0540 |
| N4 |
1.2866 |
-0.3923 |
-0.0905 |
|
0.9498 |
-0.9552 |
-0.0547 |
| H5 |
-1.2220 |
1.6068 |
-0.0403 |
|
-0.3146 |
1.9932 |
-0.0692 |
| H6 |
-1.9333 |
-0.5754 |
-0.0549 |
|
-1.9731 |
0.4071 |
-0.1134 |
| H7 |
-0.7699 |
-1.6941 |
-0.5224 |
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-1.4652 |
-1.1334 |
-0.5515 |
| H8 |
1.9721 |
0.3513 |
0.0260 |
|
1.9020 |
-0.6232 |
0.0847 |
| H9 |
1.4537 |
-1.1595 |
0.5587 |
|
0.7160 |
-1.7035 |
0.5959 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2937 |
1.4115 |
1.4066 |
1.9104 |
2.0387 |
2.0348 |
2.0041 |
2.0313 |
| N2 |
1.2937 |
| 2.4314 |
2.3432 |
1.0266 |
2.6188 |
3.1893 |
2.4284 |
3.1073 |
| N3 |
1.4115 |
2.4314 |
| 2.3323 |
2.5265 |
1.0169 |
1.0188 |
3.2104 |
2.4938 |
| N4 |
1.4066 |
2.3432 |
2.3323 |
| 3.2082 |
3.2253 |
2.4719 |
1.0180 |
1.0187 |
| H5 |
1.9104 |
1.0266 |
2.5265 |
3.2082 |
| 2.2953 |
3.3664 |
3.4326 |
3.8950 |
| H6 |
2.0387 |
2.6188 |
1.0169 |
3.2253 |
2.2953 |
| 1.6802 |
4.0146 |
3.4913 |
| H7 |
2.0348 |
3.1893 |
1.0188 |
2.4719 |
3.3664 |
1.6802 |
| 3.4645 |
2.5296 |
| H8 |
2.0041 |
2.4284 |
3.2104 |
1.0180 |
3.4326 |
4.0146 |
3.4645 |
| 1.6837 |
| H9 |
2.0313 |
3.1073 |
2.4938 |
1.0187 |
3.8950 |
3.4913 |
2.5296 |
1.6837 |
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Maximum atom distance is 4.0146Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
127.947 |
|
N2 |
C1 |
N4 |
120.339 |
|
N3 |
C1 |
N4 |
111.711 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
110.314 |
|
C1 |
N3 |
H6 |
113.184 |
|
C1 |
N3 |
H7 |
112.708 |
|
C1 |
N4 |
H8 |
110.469 |
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C1 |
N4 |
H9 |
112.785 |
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H6 |
N3 |
H7 |
111.259 |
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H8 |
N4 |
H9 |
111.512 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.