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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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Geometry for CH5N3 (Guanidine)
1A C1
1910171554
InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4) INChIKey=ZRALSGWEFCBTJO-UHFFFAOYSA-N
B1B95/6-31G(2df,p)
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0198 |
0.1222 |
0.0000 |
|
0.0645 |
0.1056 |
0.0021 |
N2 |
-0.2281 |
1.3778 |
0.0097 |
|
0.7314 |
1.1892 |
0.0335 |
N3 |
-0.9613 |
-0.8958 |
0.0808 |
|
0.5491 |
-1.1931 |
0.0901 |
N4 |
1.2726 |
-0.3711 |
-0.0872 |
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-1.3157 |
0.1379 |
-0.1206 |
H5 |
-1.2211 |
1.5814 |
-0.0404 |
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1.7287 |
1.0025 |
0.0083 |
H6 |
-1.9083 |
-0.5915 |
-0.0672 |
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1.5444 |
-1.2688 |
-0.0326 |
H7 |
-0.7359 |
-1.7119 |
-0.4656 |
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0.0462 |
-1.8611 |
-0.4722 |
H8 |
1.9458 |
0.3687 |
0.0318 |
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-1.6623 |
1.0768 |
-0.0067 |
H9 |
1.4555 |
-1.1560 |
0.5177 |
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-1.7972 |
-0.5220 |
0.4694 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.2728 |
1.3889 |
1.3860 |
1.8905 |
2.0199 |
2.0232 |
1.9812 |
2.0194 |
N2 |
1.2728 |
| 2.3900 |
2.3065 |
1.0149 |
2.5898 |
3.1670 |
2.3967 |
3.0842 |
N3 |
1.3889 |
2.3900 |
| 2.3008 |
2.4937 |
1.0057 |
1.0076 |
3.1705 |
2.4697 |
N4 |
1.3860 |
2.3065 |
2.3008 |
| 3.1675 |
3.1885 |
2.4443 |
1.0073 |
1.0077 |
H5 |
1.8905 |
1.0149 |
2.4937 |
3.1675 |
| 2.2791 |
3.3559 |
3.3919 |
3.8689 |
H6 |
2.0199 |
2.5898 |
1.0057 |
3.1885 |
2.2791 |
| 1.6699 |
3.9731 |
3.4606 |
H7 |
2.0232 |
3.1670 |
1.0076 |
2.4443 |
3.3559 |
1.6699 |
| 3.4303 |
2.4654 |
H8 |
1.9812 |
2.3967 |
3.1705 |
1.0073 |
3.3919 |
3.9731 |
3.4303 |
| 1.6736 |
H9 |
2.0194 |
3.0842 |
2.4697 |
1.0077 |
3.8689 |
3.4606 |
2.4654 |
1.6736 |
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Maximum atom distance is 3.9731Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
N3 |
127.709 |
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N2 |
C1 |
N4 |
120.273 |
N3 |
C1 |
N4 |
112.015 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H5 |
110.954 |
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C1 |
N3 |
H6 |
114.075 |
C1 |
N3 |
H7 |
114.232 |
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C1 |
N4 |
H8 |
110.754 |
C1 |
N4 |
H9 |
114.122 |
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H6 |
N3 |
H7 |
112.081 |
H8 |
N4 |
H9 |
112.325 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.